CID 11984561

Evofosfamide

Structural Information

Molecular Formula
C9H16Br2N5O4P
SMILES
CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr
InChI
InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)
InChIKey
UGJWRPJDTDGERK-UHFFFAOYSA-N
Compound name
2-bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

94
References

937
Patents

446.93066 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.93794 186.9
[M+Na]+ 469.91988 194.2
[M-H]- 445.92338 190.4
[M+NH4]+ 464.96448 199.3
[M+K]+ 485.89382 174.9
[M+H-H2O]+ 429.92792 191.7
[M+HCOO]- 491.92886 206.3
[M+CH3COO]- 505.94451 221.7
[M+Na-2H]- 467.90533 191.6
[M]+ 446.93011 221.8
[M]- 446.93121 221.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe