CID 3043567

55729-39-0

Structural Information

Molecular Formula
C35H44N2O8
SMILES
CC(C)C1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
InChI
InChI=1S/C35H44N2O8/c1-18(2)30-27(41-4)12-19(13-28(30)42-5)34(38)45-29-14-20-17-37-11-10-23-22-9-8-21(40-3)15-25(22)36-32(23)26(37)16-24(20)31(33(29)43-6)35(39)44-7/h8-9,12-13,15,18,20,24,26,29,31,33,36H,10-11,14,16-17H2,1-7H3/t20-,24+,26-,29-,31+,33+/m1/s1
InChIKey
SZOPDUMLCPULQV-KWDRYEBNSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-(3,5-dimethoxy-4-propan-2-ylbenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.30975 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.31703 250.1
[M+Na]+ 643.29897 251.5
[M-H]- 619.30247 254.2
[M+NH4]+ 638.34357 253.1
[M+K]+ 659.27291 249.2
[M+H-H2O]+ 603.30701 238.9
[M+HCOO]- 665.30795 252.2
[M+CH3COO]- 679.32360 269.1
[M+Na-2H]- 641.28442 242.1
[M]+ 620.30920 254.7
[M]- 620.31030 254.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.