CID 71844

Chloroserpidine

Structural Information

Molecular Formula
C32H37ClN2O8
SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=C(C=C5)Cl)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI
InChI=1S/C32H37ClN2O8/c1-38-24-10-16(11-25(39-2)29(24)40-3)31(36)43-26-12-17-15-35-9-8-19-21-13-18(33)6-7-22(21)34-28(19)23(35)14-20(17)27(30(26)41-4)32(37)42-5/h6-7,10-11,13,17,20,23,26-27,30,34H,8-9,12,14-15H2,1-5H3/t17-,20+,23-,26-,27+,30+/m1/s1
InChIKey
FQUMWACBNIURCJ-RWZVGCGMSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-7-chloro-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

36
Patents

612.2238 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.231076 242.8
[M+Na]+ 635.213018 246.9
[M-H]- 611.216524 247.5
[M+NH4]+ 630.257623 247.5
[M+K]+ 651.186958 243.6
[M+H-H2O]+ 595.221060 232.3
[M+HCOO]- 657.222001 242.9
[M+CH3COO]- 671.237651 263.0
[M+Na-2H]- 633.198466 237.0
[M]+ 612.22325142 249.9
[M]- 612.22434858 249.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe