CID 15956277

5-.beta.-cholanic acid-3,7,12-trione, 3'-azido-3'-deoxythymidine-5'-yl ester

Structural Information

Molecular Formula
C34H45N5O8
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(C(=O)C[C@H]5[C@H]4C(=O)C[C@H]6[C@@]5(CCC(=O)C6)C)C)N=[N+]=[N-]
InChI
InChI=1S/C34H45N5O8/c1-17(5-8-29(43)46-16-26-24(37-38-35)14-28(47-26)39-15-18(2)31(44)36-32(39)45)21-6-7-22-30-23(13-27(42)34(21,22)4)33(3)10-9-20(40)11-19(33)12-25(30)41/h15,17,19,21-24,26,28,30H,5-14,16H2,1-4H3,(H,36,44,45)/t17-,19+,21-,22+,23+,24+,26-,28-,30+,33+,34-/m1/s1
InChIKey
VBLBGWMBPOFBJZ-UTRVAGTOSA-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-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.32684 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.33412 248.9
[M+Na]+ 674.31606 248.1
[M-H]- 650.31956 256.9
[M+NH4]+ 669.36066 253.5
[M+K]+ 690.29000 240.4
[M+H-H2O]+ 634.32410 244.3
[M+HCOO]- 696.32504 254.0
[M+CH3COO]- 710.34069 273.8
[M+Na-2H]- 672.30151 245.4
[M]+ 651.32629 243.5
[M]- 651.32739 243.5
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.