PubChemLite - Duocarmycin c1 (C26H26ClN3O8)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Cl)C(=O)OC

InChI

InChI=1S/C26H26ClN3O8/c1-26(25(34)38-5)23(32)18-13-8-12(27)10-30(15(13)9-16(31)20(18)29-26)24(33)14-6-11-7-17(35-2)21(36-3)22(37-4)19(11)28-14/h6-7,9,12,28-29,31H,8,10H2,1-5H3

InChIKey

ILRQRCTVPANBBE-UHFFFAOYSA-N

Compound name

methyl 8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate

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]+	544.14815	223.1
[M+Na]+	566.13009	232.5
[M-H]-	542.13359	226.7
[M+NH4]+	561.17469	232.0
[M+K]+	582.10403	228.1
[M+H-H2O]+	526.13813	216.8
[M+HCOO]-	588.13907	227.5
[M+CH3COO]-	602.15472	244.7
[M+Na-2H]-	564.11554	218.7
[M]+	543.14032	232.1
[M]-	543.14142	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.14815

223.1

[M+Na]+

566.13009

232.5

[M-H]-

542.13359

226.7

[M+NH4]+

561.17469

232.0

[M+K]+

582.10403

228.1

[M+H-H2O]+

526.13813

216.8

[M+HCOO]-

588.13907

227.5

[M+CH3COO]-

602.15472

244.7

[M+Na-2H]-

564.11554

218.7

[M]+

543.14032

232.1

[M]-

543.14142

232.1

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

Duocarmycin c1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe