CID 496149

Nsc680662

Structural Information

Molecular Formula
C31H39N5O9
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)C(C3(CCC4C3(CC(C5C4CCC6=CC(=O)C=CC56C)O)C)O)O)N=[N+]=[N-]
InChI
InChI=1S/C31H39N5O9/c1-15-13-36(28(42)33-26(15)40)23-11-20(34-35-32)22(45-23)14-44-27(41)25(39)31(43)9-7-19-18-5-4-16-10-17(37)6-8-29(16,2)24(18)21(38)12-30(19,31)3/h6,8,10,13,18-25,38-39,43H,4-5,7,9,11-12,14H2,1-3H3,(H,33,40,42)/t18?,19?,20-,21?,22+,23+,24?,25?,29?,30?,31?/m1/s1
InChIKey
IJOGJLMIAFYWOM-AGBPPBMPSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.2748 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28208 229.4
[M+Na]+ 648.26402 233.9
[M-H]- 624.26752 227.8
[M+NH4]+ 643.30862 232.4
[M+K]+ 664.23796 232.0
[M+H-H2O]+ 608.27206 216.5
[M+HCOO]- 670.27300 234.2
[M+CH3COO]- 684.28865 260.7
[M+Na-2H]- 646.24947 252.0
[M]+ 625.27425 255.3
[M]- 625.27535 255.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.