CID 3043565

55729-34-5

Structural Information

Molecular Formula
C35H44N2O8
SMILES
CCCC1=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/c1-7-8-24-28(41-3)13-19(14-29(24)42-4)34(38)45-30-15-20-18-37-12-11-23-22-10-9-21(40-2)16-26(22)36-32(23)27(37)17-25(20)31(33(30)43-5)35(39)44-6/h9-10,13-14,16,20,25,27,30-31,33,36H,7-8,11-12,15,17-18H2,1-6H3/t20-,25+,27-,30-,31+,33+/m1/s1
InChIKey
VJBSZZHIBXZNMF-JLBUUGIHSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-(3,5-dimethoxy-4-propylbenzoyl)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

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.31703 253.0
[M+Na]+ 643.29897 263.3
[M+NH4]+ 638.34357 257.0
[M+K]+ 659.27291 258.8
[M-H]- 619.30247 255.1
[M+Na-2H]- 641.28442 250.3
[M]+ 620.30920 254.8
[M]- 620.31030 254.8
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.