PubChemLite - Duocarmycin a (C26H25N3O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C(=O)C2=C(N1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC

InChI

InChI=1S/C26H25N3O8/c1-25(24(33)37-5)22(31)17-19(28-25)14(30)8-16-26(17)9-12(26)10-29(16)23(32)13-6-11-7-15(34-2)20(35-3)21(36-4)18(11)27-13/h6-8,12,27-28H,9-10H2,1-5H3/t12-,25-,26+/m1/s1

InChIKey

AZVARJHZBXHUSO-DZQVEHCYSA-N

Compound name

methyl (1R,4R,12S)-4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),8-diene-4-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]+	508.17143	218.8
[M+Na]+	530.15337	229.9
[M-H]-	506.15687	225.2
[M+NH4]+	525.19797	228.2
[M+K]+	546.12731	224.0
[M+H-H2O]+	490.16141	215.8
[M+HCOO]-	552.16235	228.5
[M+CH3COO]-	566.17800	241.1
[M+Na-2H]-	528.13882	214.9
[M]+	507.16360	230.8
[M]-	507.16470	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17143

218.8

[M+Na]+

530.15337

229.9

[M-H]-

506.15687

225.2

[M+NH4]+

525.19797

228.2

[M+K]+

546.12731

224.0

[M+H-H2O]+

490.16141

215.8

[M+HCOO]-

552.16235

228.5

[M+CH3COO]-

566.17800

241.1

[M+Na-2H]-

528.13882

214.9

[M]+

507.16360

230.8

[M]-

507.16470

230.8

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

Duocarmycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe