PubChemLite - Obi-3424 (C21H25N4O6P)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=C(C=C1)[N+](=O)[O-])OC2=CC=CC(=C2)C(=O)N(C)C)OP(=O)(N3CC3)N4CC4

InChI

InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1

InChIKey

NWGZZGNICQFUHV-OAHLLOKOSA-N

Compound name

3-[5-[(1R)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	461.15846	181.1
[M+Na]+	483.14040	193.0
[M+NH4]+	478.18500	186.0
[M+K]+	499.11434	195.0
[M-H]-	459.14390	196.9
[M+Na-2H]-	481.12585	191.8
[M]+	460.15063	188.9
[M]-	460.15173	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15846

181.1

[M+Na]+

483.14040

193.0

[M+NH4]+

478.18500

186.0

[M+K]+

499.11434

195.0

[M-H]-

459.14390

196.9

[M+Na-2H]-

481.12585

191.8

[M]+

460.15063

188.9

[M]-

460.15173

188.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Obi-3424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe