PubChemLite - Tallimustine (C32H38Cl2N10O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl

InChI

InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)

InChIKey

ARKYUICTMUZVEW-UHFFFAOYSA-N

Compound name

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide

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]+	697.25278	257.7
[M+Na]+	719.23472	261.3
[M+NH4]+	714.27932	257.1
[M+K]+	735.20866	223.9
[M-H]-	695.23822	262.2
[M+Na-2H]-	717.22017	232.8
[M]+	696.24495	258.9
[M]-	696.24605	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.25278

257.7

[M+Na]+

719.23472

261.3

[M+NH4]+

714.27932

257.1

[M+K]+

735.20866

223.9

[M-H]-

695.23822

262.2

[M+Na-2H]-

717.22017

232.8

[M]+

696.24495

258.9

[M]-

696.24605

258.9

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

Tallimustine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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