| SpectraBase Spectrum ID |
KUwfmchgsf |
| Name |
3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{[4-(3-hydroxypropyl)-1-piperazinyl]acetyl-phenothiazine, fumarate(1:2) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
843.207601904 u |
| Formula |
C39H42ClN3O14S |
| InChI |
InChI=1S/C31H34ClN3O6S.2C4H4O4/c1-38-25-17-21(18-26(39-2)30(25)40-3)31(37)41-16-6-11-33-12-14-34(15-13-33)20-29(36)35-23-7-4-5-8-27(23)42-28-10-9-22(32)19-24(28)35;2*5-3(6)1-2-4(7)8/h4-5,7-10,17-19H,6,11-16,20H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
| InChIKey |
HEUWCGSGXRAPEB-LVEZLNDCSA-N |
| Molecular Weight |
844.285 g/mol |
| SMILES |
OC(\C=C\C(O)=O)=O.OC(\C=C\C(O)=O)=O.C1CN(CCN1CC(N1C=2C=CC=CC2SC=2C=CC(=CC12)Cl)=O)CCCOC(C1=CC(=C(C(=C1)OC)OC)OC)=O |
| Spectrum/Structure Validation Score (Raman) |
0.700769 |
![3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{[4-(3-hydroxypropyl)-1-piperazinyl]acetyl-phenothiazine, fumarate(1:2)](/api/spectrum/KUwfmchgsf/structure.png?h=300&w=458 "3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{[4-(3-hydroxypropyl)-1-piperazinyl]acetyl-phenothiazine, fumarate(1:2)")
