PubChemLite - Distamin (C24H32N8O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)NC=O

InChI

InChI=1S/C24H32N8O4/c1-29(2)8-6-7-25-22(34)19-10-17(13-31(19)4)27-24(36)21-11-18(14-32(21)5)28-23(35)20-9-16(26-15-33)12-30(20)3/h9-15H,6-8H2,1-5H3,(H,25,34)(H,26,33)(H,27,36)(H,28,35)

InChIKey

LXGMHFZVTHZXHB-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-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]+	497.26192	217.7
[M+Na]+	519.24386	221.0
[M-H]-	495.24736	228.0
[M+NH4]+	514.28846	225.3
[M+K]+	535.21780	219.8
[M+H-H2O]+	479.25190	207.2
[M+HCOO]-	541.25284	243.8
[M+CH3COO]-	555.26849	257.0
[M+Na-2H]-	517.22931	213.3
[M]+	496.25409	223.9
[M]-	496.25519	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26192

217.7

[M+Na]+

519.24386

221.0

[M-H]-

495.24736

228.0

[M+NH4]+

514.28846

225.3

[M+K]+

535.21780

219.8

[M+H-H2O]+

479.25190

207.2

[M+HCOO]-

541.25284

243.8

[M+CH3COO]-

555.26849

257.0

[M+Na-2H]-

517.22931

213.3

[M]+

496.25409

223.9

[M]-

496.25519

223.9

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

Distamin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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