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 251.1
[M+Na]+ 643.29897 261.0
[M+NH4]+ 638.34357 254.9
[M+K]+ 659.27291 257.4
[M-H]- 619.30247 253.0
[M+Na-2H]- 641.28442 248.3
[M]+ 620.30920 252.7
[M]- 620.31030 252.7
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.