PubChemLite - 1228551-91-4 (C32H41Cl3N6O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)N(CCOC(=O)CCCC3=NC4=C(N3C)C=CC(=C4)N(CCCl)CCCl)CCCl)N=C1CCCC(=O)O

InChI

InChI=1S/C32H41Cl3N6O4/c1-38-28-12-10-24(22-26(28)36-29(38)5-3-7-31(42)43)41(18-15-35)19-20-45-32(44)8-4-6-30-37-25-21-23(9-11-27(25)39(30)2)40(16-13-33)17-14-34/h9-12,21-22H,3-8,13-20H2,1-2H3,(H,42,43)

InChIKey

RSSXIQCZWSXHBO-UHFFFAOYSA-N

Compound name

4-[5-[2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

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]+	679.23274	257.8
[M+Na]+	701.21468	263.0
[M-H]-	677.21818	261.1
[M+NH4]+	696.25928	259.7
[M+K]+	717.18862	257.1
[M+H-H2O]+	661.22272	246.6
[M+HCOO]-	723.22366	260.1
[M+CH3COO]-	737.23931	275.5
[M+Na-2H]-	699.20013	251.3
[M]+	678.22491	274.4
[M]-	678.22601	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.23274

257.8

[M+Na]+

701.21468

263.0

[M-H]-

677.21818

261.1

[M+NH4]+

696.25928

259.7

[M+K]+

717.18862

257.1

[M+H-H2O]+

661.22272

246.6

[M+HCOO]-

723.22366

260.1

[M+CH3COO]-

737.23931

275.5

[M+Na-2H]-

699.20013

251.3

[M]+

678.22491

274.4

[M]-

678.22601

274.4

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

1228551-91-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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