PubChemLite - Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylic acid, 8-(chloromethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1h-indol-2-yl)carbonyl]-, methyl ester, (2r,8s)- (C26H26ClN3O8)

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)CCl)C(=O)OC

InChI

InChI=1S/C26H26ClN3O8/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

BOGFADYROAVVTF-MZHQLVBMSA-N

Compound name

methyl (2R,8S)-8-(chloromethyl)-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]+	544.14815	223.5
[M+Na]+	566.13009	233.4
[M-H]-	542.13359	228.3
[M+NH4]+	561.17469	234.5
[M+K]+	582.10403	229.1
[M+H-H2O]+	526.13813	219.1
[M+HCOO]-	588.13907	230.3
[M+CH3COO]-	602.15472	243.7
[M+Na-2H]-	564.11554	217.5
[M]+	543.14032	234.7
[M]-	543.14142	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.14815

223.5

[M+Na]+

566.13009

233.4

[M-H]-

542.13359

228.3

[M+NH4]+

561.17469

234.5

[M+K]+

582.10403

229.1

[M+H-H2O]+

526.13813

219.1

[M+HCOO]-

588.13907

230.3

[M+CH3COO]-

602.15472

243.7

[M+Na-2H]-

564.11554

217.5

[M]+

543.14032

234.7

[M]-

543.14142

234.7

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

Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylic acid, 8-(chloromethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1h-indol-2-yl)carbonyl]-, methyl ester, (2r,8s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe