CID 3011703

3'-azido-3'-deoxythymidine-5'-[3.beta.-acetyloxy-22,23-bisnor-5-cholenate]

Structural Information

Molecular Formula
C34H47N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@@H](C)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(CC[C@]56C)OC(=O)C)C)N=[N+]=[N-]
InChI
InChI=1S/C34H47N5O7/c1-18-16-39(32(43)36-30(18)41)29-15-27(37-38-35)28(46-29)17-44-31(42)19(2)24-8-9-25-23-7-6-21-14-22(45-20(3)40)10-12-33(21,4)26(23)11-13-34(24,25)5/h14,16,19,22-29H,6-13,15,17H2,1-5H3,(H,36,41,43)/t19-,22?,23-,24+,25-,26-,27-,28+,29+,33-,34+/m0/s1
InChIKey
IUKNXPWYHREVAW-RPLTWALYSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.34753 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.35481 247.0
[M+Na]+ 660.33675 245.2
[M-H]- 636.34025 255.1
[M+NH4]+ 655.38135 252.1
[M+K]+ 676.31069 238.2
[M+H-H2O]+ 620.34479 241.8
[M+HCOO]- 682.34573 252.5
[M+CH3COO]- 696.36138 269.6
[M+Na-2H]- 658.32220 243.6
[M]+ 637.34698 241.6
[M]- 637.34808 241.6
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.