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5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman

View entire compound with spectra: 2 MS (GC)

5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman
SpectraBase Compound ID Es0Qvm3Ay90
InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
InChIKey HEFIYUQVAZFDEE-UHFFFAOYSA-N
Mol Weight 609.7 g/mol
Molecular Formula C35H39N5O5
Exact Mass 609.295119 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JjklN3GsOfP
Name 5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman
Alternate Name(s) Ergocristin Ergocristine Ergocrystine Ergotaman-3',6',18-trione, 12'-hydroxy-2'- (1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)- BRN 0079046 EINECS 208-120-7 NSC 93743
CAS Registry Number 511-08-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C35H39N5O5
InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
InChIKey HEFIYUQVAZFDEE-UHFFFAOYSA-N
Molecular Weight 609.727 g/mol
SMILES OC12OC(C(N2C(C(=O)N2C1CCC2)Cc1ccccc1)=O)(NC(=O)C1C=C2c3c4c(c[nH]c4ccc3)CC2N(C1)C)C(C)C
SPLASH splash10-00di-9840000000-dc818a7b7fc84ccc75f1
Source of Spectrum JZ-1992-1624-0
Wiley ID 1410830