CID 367664

Nsc637580

Structural Information

Molecular Formula
C22H27N6O6P
SMILES
CCOC(=O)N1CCN(CC1)P(=O)(NC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)OC4=CC=CC=C4
InChI
InChI=1S/C22H27N6O6P/c1-3-33-22(30)27-11-13-28(14-12-27)35(31,34-17-7-5-4-6-8-17)26-16-9-10-18-19(15-16)24-20(23-18)25-21(29)32-2/h4-10,15H,3,11-14H2,1-2H3,(H,26,31)(H2,23,24,25,29)
InChIKey
UJLSCGKUDJOFCY-UHFFFAOYSA-N
Compound name
ethyl 4-[[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]amino]-phenoxyphosphoryl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.17297 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.18025 209.7
[M+Na]+ 525.16219 210.9
[M-H]- 501.16569 212.4
[M+NH4]+ 520.20679 211.4
[M+K]+ 541.13613 208.7
[M+H-H2O]+ 485.17023 195.5
[M+HCOO]- 547.17117 227.9
[M+CH3COO]- 561.18682 239.8
[M+Na-2H]- 523.14764 210.1
[M]+ 502.17242 209.6
[M]- 502.17352 209.6
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.