CID 502164

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

Structural Information

Molecular Formula
C46H67N5O9
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)O)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C46H67N5O9/c1-27-25-51(40(57)48-38(27)54)35-23-30(49-50-47)31(59-35)26-58-36(52)11-9-10-12-37(53)60-34-16-17-43(6)32(42(34,4)5)15-18-45(8)33(43)14-13-28-29-24-41(2,3)19-21-46(29,39(55)56)22-20-44(28,45)7/h13,25,29-35H,9-12,14-24,26H2,1-8H3,(H,55,56)(H,48,54,57)/t29-,30-,31+,32-,33+,34-,35+,43-,44+,45+,46-/m0/s1
InChIKey
YUCZMIFQCHZIHP-ZQZJORMKSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[6-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-6-oxohexanoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

833.4939 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.50118 272.2
[M+Na]+ 856.48312 276.4
[M-H]- 832.48662 271.1
[M+NH4]+ 851.52772 274.6
[M+K]+ 872.45706 264.6
[M+H-H2O]+ 816.49116 259.0
[M+HCOO]- 878.49210 275.7
[M+CH3COO]- 892.50775 301.7
[M+Na-2H]- 854.46857 299.0
[M]+ 833.49335 299.1
[M]- 833.49445 299.1
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.