PubChemLite - Duocarmycin b2 (C26H26BrN3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-17-12(9-27)10-30(14(17)8-15(31)20(18)29-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)28-13/h6-8,12,28-29,31H,9-10H2,1-5H3/t12-,26-/m1/s1

InChIKey

UQPQXFUURNIVNJ-MZHQLVBMSA-N

Compound name

methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-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	240.7
[M+Na]+	610.07955	240.1
[M+NH4]+	605.12415	240.8
[M+K]+	626.05349	245.3
[M-H]-	586.08305	237.7
[M+Na-2H]-	608.06500	235.0
[M]+	587.08978	238.3
[M]-	587.09088	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.09761

240.7

[M+Na]+

610.07955

240.1

[M+NH4]+

605.12415

240.8

[M+K]+

626.05349

245.3

[M-H]-

586.08305

237.7

[M+Na-2H]-

608.06500

235.0

[M]+

587.08978

238.3

[M]-

587.09088

238.3

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

Duocarmycin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe