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	198.8
[M+Na]+	483.14040	201.5
[M-H]-	459.14390	207.7
[M+NH4]+	478.18500	194.8
[M+K]+	499.11434	195.4
[M+H-H2O]+	443.14844	193.1
[M+HCOO]-	505.14938	220.5
[M+CH3COO]-	519.16503	236.5
[M+Na-2H]-	481.12585	199.2
[M]+	460.15063	204.1
[M]-	460.15173	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15846

198.8

[M+Na]+

483.14040

201.5

[M-H]-

459.14390

207.7

[M+NH4]+

478.18500

194.8

[M+K]+

499.11434

195.4

[M+H-H2O]+

443.14844

193.1

[M+HCOO]-

505.14938

220.5

[M+CH3COO]-

519.16503

236.5

[M+Na-2H]-

481.12585

199.2

[M]+

460.15063

204.1

[M]-

460.15173

204.1

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