PubChemLite - Schembl1625756 (C15H16Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CNC1=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/C15H16Cl2N2O5/c1-18-14-7(4-20)6-2-8(16)9(17)3-10(6)19(14)15-13(23)12(22)11(5-21)24-15/h2-4,11-13,15,18,21-23H,5H2,1H3/t11-,12-,13-,15-/m1/s1

InChIKey

DSDYZTOKJOCDDM-RGCMKSIDSA-N

Compound name

5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)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]+	375.05092	183.1
[M+Na]+	397.03286	194.7
[M-H]-	373.03636	187.5
[M+NH4]+	392.07746	197.4
[M+K]+	413.00680	188.9
[M+H-H2O]+	357.04090	179.2
[M+HCOO]-	419.04184	192.4
[M+CH3COO]-	433.05749	211.8
[M+Na-2H]-	395.01831	181.0
[M]+	374.04309	189.3
[M]-	374.04419	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.05092

183.1

[M+Na]+

397.03286

194.7

[M-H]-

373.03636

187.5

[M+NH4]+

392.07746

197.4

[M+K]+

413.00680

188.9

[M+H-H2O]+

357.04090

179.2

[M+HCOO]-

419.04184

192.4

[M+CH3COO]-

433.05749

211.8

[M+Na-2H]-

395.01831

181.0

[M]+

374.04309

189.3

[M]-

374.04419

189.3

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

Schembl1625756

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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