CID 15956276

3-.alpha.-acetyloxy-5-.beta.-cholanic acid, 3'-azido-3'-deoxythymidine-5'-yl ester

Structural Information

Molecular Formula
C36H53N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CC[C@@H](C)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)OC(=O)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C36H53N5O7/c1-20(6-11-32(43)46-19-30-29(39-40-37)17-31(48-30)41-18-21(2)33(44)38-34(41)45)26-9-10-27-25-8-7-23-16-24(47-22(3)42)12-14-35(23,4)28(25)13-15-36(26,27)5/h18,20,23-31H,6-17,19H2,1-5H3,(H,38,44,45)/t20-,23-,24-,25+,26-,27+,28+,29+,30-,31-,35+,36-/m1/s1
InChIKey
CKMBUOOHUWVYTA-KFTZLUAJSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.3945 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.40178 255.4
[M+Na]+ 690.38372 251.7
[M-H]- 666.38722 262.4
[M+NH4]+ 685.42832 259.1
[M+K]+ 706.35766 244.6
[M+H-H2O]+ 650.39176 250.1
[M+HCOO]- 712.39270 258.7
[M+CH3COO]- 726.40835 275.5
[M+Na-2H]- 688.36917 250.3
[M]+ 667.39395 249.0
[M]- 667.39505 249.0
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.