PubChemLite - Nsc692739 (C24H19ClN4O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)[N+](=O)[O-])CCl

InChI

InChI=1S/C24H19ClN4O4/c1-13(30)26-16-6-7-19-14(8-16)9-20(27-19)24(31)28-12-15(11-25)23-18-5-3-2-4-17(18)21(29(32)33)10-22(23)28/h2-10,15,27H,11-12H2,1H3,(H,26,30)

InChIKey

GPRXWDOJSMVDHQ-UHFFFAOYSA-N

Compound name

N-[2-[1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide

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]+	463.11678	207.6
[M+Na]+	485.09872	213.8
[M-H]-	461.10222	213.9
[M+NH4]+	480.14332	218.4
[M+K]+	501.07266	203.0
[M+H-H2O]+	445.10676	203.9
[M+HCOO]-	507.10770	220.6
[M+CH3COO]-	521.12335	227.7
[M+Na-2H]-	483.08417	209.6
[M]+	462.10895	209.6
[M]-	462.11005	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11678

207.6

[M+Na]+

485.09872

213.8

[M-H]-

461.10222

213.9

[M+NH4]+

480.14332

218.4

[M+K]+

501.07266

203.0

[M+H-H2O]+

445.10676

203.9

[M+HCOO]-

507.10770

220.6

[M+CH3COO]-

521.12335

227.7

[M+Na-2H]-

483.08417

209.6

[M]+

462.10895

209.6

[M]-

462.11005

209.6

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

Nsc692739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe