CID 461869

Nsc671271

Structural Information

Molecular Formula
C30H39N5O8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C3(CC[C@@H]4[C@@]3(CC([C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)O)C)O)N=[N+]=[N-]
InChI
InChI=1S/C30H39N5O8/c1-15-13-35(27(40)32-25(15)38)23-11-20(33-34-31)22(43-23)14-42-26(39)30(41)9-7-19-18-5-4-16-10-17(36)6-8-28(16,2)24(18)21(37)12-29(19,30)3/h10,13,18-24,37,41H,4-9,11-12,14H2,1-3H3,(H,32,38,40)/t18-,19-,20?,21?,22?,23?,24+,28-,29-,30?/m0/s1
InChIKey
CILBJABEDXHOQT-PJIDODGASA-N
Compound name
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.27985 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.28713 231.1
[M+Na]+ 620.26907 232.8
[M-H]- 596.27257 238.0
[M+NH4]+ 615.31367 239.0
[M+K]+ 636.24301 225.1
[M+H-H2O]+ 580.27711 227.0
[M+HCOO]- 642.27805 237.1
[M+CH3COO]- 656.29370 257.0
[M+Na-2H]- 618.25452 232.8
[M]+ 597.27930 225.4
[M]- 597.28040 225.4
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.