CID 415542

Nsc70804

Structural Information

Molecular Formula
C21H23N4O6P
SMILES
C1CN1P(=O)(NC2=CC=CC(=C2)CC(C(=O)O)NC(=O)C3=CC=CC=C3C(=O)O)N4CC4
InChI
InChI=1S/C21H23N4O6P/c26-19(16-6-1-2-7-17(16)20(27)28)22-18(21(29)30)13-14-4-3-5-15(12-14)23-32(31,24-8-9-24)25-10-11-25/h1-7,12,18H,8-11,13H2,(H,22,26)(H,23,31)(H,27,28)(H,29,30)
InChIKey
RYRNSNWPFLNUTP-UHFFFAOYSA-N
Compound name
2-[[2-[3-[bis(aziridin-1-yl)phosphorylamino]phenyl]-1-carboxyethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.13553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14281 199.0
[M+Na]+ 481.12475 201.0
[M-H]- 457.12825 204.4
[M+NH4]+ 476.16935 193.5
[M+K]+ 497.09869 196.7
[M+H-H2O]+ 441.13279 190.6
[M+HCOO]- 503.13373 217.2
[M+CH3COO]- 517.14938 237.2
[M+Na-2H]- 479.11020 196.1
[M]+ 458.13498 202.0
[M]- 458.13608 202.0
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.