PubChemLite - Duocarmycin b1 (C26H26BrN3O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C(=O)C2=C3C[C@@H](CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Br)C(=O)OC

InChI

InChI=1S/C26H26BrN3O8/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/t12-,26+/m0/s1

InChIKey

SUWUAMDOMCWKCL-GWQKEKGPSA-N

Compound name

methyl (2R,8S)-8-bromo-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]+	588.09761	225.9
[M+Na]+	610.07955	235.8
[M-H]-	586.08305	231.6
[M+NH4]+	605.12415	235.9
[M+K]+	626.05349	226.3
[M+H-H2O]+	570.08759	225.4
[M+HCOO]-	632.08853	232.8
[M+CH3COO]-	646.10418	246.9
[M+Na-2H]-	608.06500	222.8
[M]+	587.08978	250.0
[M]-	587.09088	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.09761

225.9

[M+Na]+

610.07955

235.8

[M-H]-

586.08305

231.6

[M+NH4]+

605.12415

235.9

[M+K]+

626.05349

226.3

[M+H-H2O]+

570.08759

225.4

[M+HCOO]-

632.08853

232.8

[M+CH3COO]-

646.10418

246.9

[M+Na-2H]-

608.06500

222.8

[M]+

587.08978

250.0

[M]-

587.09088

250.0

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

Duocarmycin b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe