CID 3043566

55729-37-8

Structural Information

Molecular Formula
C36H46N2O8
SMILES
CCC(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/C36H46N2O8/c1-8-19(2)31-28(42-4)13-20(14-29(31)43-5)35(39)46-30-15-21-18-38-12-11-24-23-10-9-22(41-3)16-26(23)37-33(24)27(38)17-25(21)32(34(30)44-6)36(40)45-7/h9-10,13-14,16,19,21,25,27,30,32,34,37H,8,11-12,15,17-18H2,1-7H3/t19?,21-,25+,27-,30-,32+,34+/m1/s1
InChIKey
QAPXTTCEFRWEQB-JAUGYRKISA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-(4-butan-2-yl-3,5-dimethoxybenzoyl)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

634.32544 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.33272 254.3
[M+Na]+ 657.31466 255.2
[M-H]- 633.31816 258.1
[M+NH4]+ 652.35926 256.7
[M+K]+ 673.28860 252.7
[M+H-H2O]+ 617.32270 242.9
[M+HCOO]- 679.32364 256.0
[M+CH3COO]- 693.33929 271.8
[M+Na-2H]- 655.30011 245.9
[M]+ 634.32489 259.2
[M]- 634.32599 259.2
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.