PubChemLite - 134106-76-6 (C32H35BrN4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)N4CCCCC4)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC

InChI

InChI=1S/C32H35BrN4O8/c1-16-23(31(39)44-5)25-24-18(14-33)15-37(20(24)13-21(27(25)34-16)45-32(40)36-9-7-6-8-10-36)30(38)19-11-17-12-22(41-2)28(42-3)29(43-4)26(17)35-19/h11-13,18,34-35H,6-10,14-15H2,1-5H3

InChIKey

MWVFIMHBCGKILP-UHFFFAOYSA-N

Compound name

methyl 8-(bromomethyl)-2-methyl-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-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]+	683.17108	249.7
[M+Na]+	705.15302	256.1
[M-H]-	681.15652	258.7
[M+NH4]+	700.19762	254.7
[M+K]+	721.12696	248.1
[M+H-H2O]+	665.16106	248.7
[M+HCOO]-	727.16200	256.0
[M+CH3COO]-	741.17765	262.6
[M+Na-2H]-	703.13847	240.8
[M]+	682.16325	274.1
[M]-	682.16435	274.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.17108

249.7

[M+Na]+

705.15302

256.1

[M-H]-

681.15652

258.7

[M+NH4]+

700.19762

254.7

[M+K]+

721.12696

248.1

[M+H-H2O]+

665.16106

248.7

[M+HCOO]-

727.16200

256.0

[M+CH3COO]-

741.17765

262.6

[M+Na-2H]-

703.13847

240.8

[M]+

682.16325

274.1

[M]-

682.16435

274.1

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

134106-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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