CID 5891464

Nsc664893

Structural Information

Molecular Formula
C42H64N6O7P
SMILES
CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(OCC[N+]#C)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C)C)C(C)C
InChI
InChI=1S/C42H63N6O7P/c1-9-29(26(2)3)11-10-27(4)33-14-15-34-32-13-12-30-22-31(16-18-41(30,6)35(32)17-19-42(33,34)7)55-56(51,52-21-20-44-8)53-25-37-36(46-47-43)23-38(54-37)48-24-28(5)39(49)45-40(48)50/h8,10-12,24,26-27,29,31-38H,9,13-23,25H2,1-7H3/p+1/b11-10+
InChIKey
FAJMRYHSJIXSGB-ZHACJKMWSA-O
Compound name
2-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyneazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.4574 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.46468 282.9
[M+Na]+ 818.44662 288.0
[M-H]- 794.45012 277.0
[M+NH4]+ 813.49122 285.0
[M+K]+ 834.42056 282.9
[M+H-H2O]+ 778.45466 266.8
[M+HCOO]- 840.45560 285.7
[M+CH3COO]- 854.47125 290.5
[M+Na-2H]- 816.43207 302.9
[M]+ 795.45685 316.0
[M]- 795.45795 316.0
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.