CID 15956275

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

Structural Information

Molecular Formula
C34H51N5O5
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(CCCC6)C)C)N=[N+]=[N-]
InChI
InChI=1S/C34H51N5O5/c1-20(24-11-12-25-23-10-9-22-7-5-6-15-33(22,3)26(23)14-16-34(24,25)4)8-13-30(40)43-19-28-27(37-38-35)17-29(44-28)39-18-21(2)31(41)36-32(39)42/h18,20,22-29H,5-17,19H2,1-4H3,(H,36,41,42)/t20-,22+,23+,24-,25+,26+,27+,28-,29-,33+,34-/m1/s1
InChIKey
YBXRTOCKNQJUNY-SXKPAUGMSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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

609.38904 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.39632 245.0
[M+Na]+ 632.37826 242.3
[M-H]- 608.38176 252.1
[M+NH4]+ 627.42286 251.3
[M+K]+ 648.35220 233.3
[M+H-H2O]+ 592.38630 238.5
[M+HCOO]- 654.38724 249.7
[M+CH3COO]- 668.40289 264.7
[M+Na-2H]- 630.36371 240.4
[M]+ 609.38849 236.2
[M]- 609.38959 236.2
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.