CID 495640

Nsc664892

Structural Information

Molecular Formula
C40H62N6O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COP(=O)(OCC[N+]#C)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C40H61N6O7P/c1-25(2)9-8-10-26(3)31-13-14-32-30-12-11-28-21-29(15-17-39(28,5)33(30)16-18-40(31,32)6)53-54(49,50-20-19-42-7)51-24-35-34(44-45-41)22-36(52-35)46-23-27(4)37(47)43-38(46)48/h7,11,23,25-26,29-36H,8-10,12-22,24H2,1-6H3/p+1/t26?,29?,30?,31?,32?,33?,34-,35+,36+,39?,40?,54?/m1/s1
InChIKey
FFFPHSFWSFCUNI-MYSPIEDSSA-O
Compound name
2-[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-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

769.4418 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.44908 270.9
[M+Na]+ 792.43102 268.6
[M-H]- 768.43452 274.0
[M+NH4]+ 787.47562 270.0
[M+K]+ 808.40496 252.1
[M+H-H2O]+ 752.43906 259.0
[M+HCOO]- 814.44000 275.0
[M+CH3COO]- 828.45565 286.6
[M+Na-2H]- 790.41647 299.4
[M]+ 769.44125 261.2
[M]- 769.44235 261.2
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.