PubChemLite - 129953-25-9 (C38H48BrN3O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC1=C2C(=C3C(CN(C3=C1)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)C(N2)(C)C(=O)OC

InChI

InChI=1S/C38H48BrN3O9/c1-7-8-9-10-11-12-13-14-15-16-28(43)51-26-19-25-29(30-32(26)41-38(2,35(30)44)37(46)50-6)23(20-39)21-42(25)36(45)24-17-22-18-27(47-3)33(48-4)34(49-5)31(22)40-24/h17-19,23,40-41H,7-16,20-21H2,1-6H3

InChIKey

NURHDIOMNKFJIC-UHFFFAOYSA-N

Compound name

methyl 8-(bromomethyl)-4-dodecanoyloxy-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]+	770.26468	273.4
[M+Na]+	792.24662	278.1
[M-H]-	768.25012	279.0
[M+NH4]+	787.29122	278.3
[M+K]+	808.22056	269.1
[M+H-H2O]+	752.25466	272.9
[M+HCOO]-	814.25560	279.2
[M+CH3COO]-	828.27125	278.9
[M+Na-2H]-	790.23207	263.6
[M]+	769.25685	303.5
[M]-	769.25795	303.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

770.26468

273.4

[M+Na]+

792.24662

278.1

[M-H]-

768.25012

279.0

[M+NH4]+

787.29122

278.3

[M+K]+

808.22056

269.1

[M+H-H2O]+

752.25466

272.9

[M+HCOO]-

814.25560

279.2

[M+CH3COO]-

828.27125

278.9

[M+Na-2H]-

790.23207

263.6

[M]+

769.25685

303.5

[M]-

769.25795

303.5

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

129953-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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