CID 502165

3-o-[6-o-(azidothymidine-5'-yl)-adipoyl]oleanolic acid methyl ester

Structural Information

Molecular Formula
C47H69N5O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCC(=O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)OC)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C47H69N5O9/c1-28-26-52(41(57)49-39(28)55)36-24-31(50-51-48)32(60-36)27-59-37(53)12-10-11-13-38(54)61-35-17-18-44(6)33(43(35,4)5)16-19-46(8)34(44)15-14-29-30-25-42(2,3)20-22-47(30,40(56)58-9)23-21-45(29,46)7/h14,26,30-36H,10-13,15-25,27H2,1-9H3,(H,49,55,57)/t30-,31-,32+,33-,34+,35-,36+,44-,45+,46+,47-/m0/s1
InChIKey
ZPPHDFYKEQKHEJ-PPCMPFBWSA-N
Compound name
6-O-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

847.5095 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.51678 274.8
[M+Na]+ 870.49872 279.2
[M-H]- 846.50222 274.0
[M+NH4]+ 865.54332 277.3
[M+K]+ 886.47266 266.5
[M+H-H2O]+ 830.50676 261.7
[M+HCOO]- 892.50770 278.4
[M+CH3COO]- 906.52335 305.1
[M+Na-2H]- 868.48417 301.6
[M]+ 847.50895 301.8
[M]- 847.51005 301.8
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

No patent data available for this compound.