PubChemLite - Duocarmycin sa (C25H23N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC

InChI

InChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)22(34-3)21(17)33-2)23(30)28-10-12-9-25(12)13-7-15(24(31)35-4)27-20(13)16(29)8-18(25)28/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25-/m1/s1

InChIKey

VQNATVDKACXKTF-XELLLNAOSA-N

Compound name

methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-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]+	478.16088	213.0
[M+Na]+	500.14282	224.0
[M-H]-	476.14632	219.7
[M+NH4]+	495.18742	221.8
[M+K]+	516.11676	217.3
[M+H-H2O]+	460.15086	208.9
[M+HCOO]-	522.15180	224.9
[M+CH3COO]-	536.16745	221.1
[M+Na-2H]-	498.12827	209.0
[M]+	477.15305	224.3
[M]-	477.15415	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16088

213.0

[M+Na]+

500.14282

224.0

[M-H]-

476.14632

219.7

[M+NH4]+

495.18742

221.8

[M+K]+

516.11676

217.3

[M+H-H2O]+

460.15086

208.9

[M+HCOO]-

522.15180

224.9

[M+CH3COO]-

536.16745

221.1

[M+Na-2H]-

498.12827

209.0

[M]+

477.15305

224.3

[M]-

477.15415

224.3

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

Duocarmycin sa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe