PubChemLite - Schembl1626755 (C17H20Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(C2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)C=O

InChI

InChI=1S/C17H20Cl2N2O5/c1-7(2)20-16-9(5-22)8-3-10(18)11(19)4-12(8)21(16)17-15(25)14(24)13(6-23)26-17/h3-5,7,13-15,17,20,23-25H,6H2,1-2H3/t13-,14-,15-,17-/m1/s1

InChIKey

BQWMTDMWNGTBEG-KCYZZUKISA-N

Compound name

5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propan-2-ylamino)indole-3-carbaldehyde

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]+	403.08220	191.9
[M+Na]+	425.06414	202.2
[M-H]-	401.06764	196.1
[M+NH4]+	420.10874	205.0
[M+K]+	441.03808	196.7
[M+H-H2O]+	385.07218	187.9
[M+HCOO]-	447.07312	199.6
[M+CH3COO]-	461.08877	218.5
[M+Na-2H]-	423.04959	187.8
[M]+	402.07437	198.3
[M]-	402.07547	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.08220

191.9

[M+Na]+

425.06414

202.2

[M-H]-

401.06764

196.1

[M+NH4]+

420.10874

205.0

[M+K]+

441.03808

196.7

[M+H-H2O]+

385.07218

187.9

[M+HCOO]-

447.07312

199.6

[M+CH3COO]-

461.08877

218.5

[M+Na-2H]-

423.04959

187.8

[M]+

402.07437

198.3

[M]-

402.07547

198.3

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

Schembl1626755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe