PubChemLite - 113189-05-2 (C26H26ClN3O8)

Structural Information

Molecular Formula

SMILES

CC1[C@H](CC2=C3C(=O)[C@@H](NC3=C(C=C2N1C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)O)C(=O)OC)Cl

InChI

InChI=1S/C26H26ClN3O8/c1-10-13(27)8-12-15(9-16(31)20-18(12)22(32)21(29-20)26(34)38-5)30(10)25(33)14-6-11-7-17(35-2)23(36-3)24(37-4)19(11)28-14/h6-7,9-10,13,21,28-29,31H,8H2,1-5H3/t10?,13-,21+/m0/s1

InChIKey

FUVBPRRZRLYXHG-XGIZJYENSA-N

Compound name

methyl (2R,8S)-8-chloro-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrrolo[3,2-f]quinoline-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	225.6
[M+Na]+	566.13009	234.5
[M-H]-	542.13359	229.3
[M+NH4]+	561.17469	232.6
[M+K]+	582.10403	230.1
[M+H-H2O]+	526.13813	219.2
[M+HCOO]-	588.13907	229.8
[M+CH3COO]-	602.15472	246.7
[M+Na-2H]-	564.11554	218.9
[M]+	543.14032	234.5
[M]-	543.14142	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.14815

225.6

[M+Na]+

566.13009

234.5

[M-H]-

542.13359

229.3

[M+NH4]+

561.17469

232.6

[M+K]+

582.10403

230.1

[M+H-H2O]+

526.13813

219.2

[M+HCOO]-

588.13907

229.8

[M+CH3COO]-

602.15472

246.7

[M+Na-2H]-

564.11554

218.9

[M]+

543.14032

234.5

[M]-

543.14142

234.5

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

113189-05-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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