PubChemLite - 114162-64-0 (C14H13BrClNO7)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br

InChI

InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1

InChIKey

DHJFFLKPAYHPHU-BYNIDDHOSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	421.96368	181.0
[M+Na]+	443.94562	192.4
[M-H]-	419.94912	185.2
[M+NH4]+	438.99022	193.2
[M+K]+	459.91956	180.6
[M+H-H2O]+	403.95366	181.6
[M+HCOO]-	465.95460	187.1
[M+CH3COO]-	479.97025	208.8
[M+Na-2H]-	441.93107	181.3
[M]+	420.95585	200.9
[M]-	420.95695	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.96368

181.0

[M+Na]+

443.94562

192.4

[M-H]-

419.94912

185.2

[M+NH4]+

438.99022

193.2

[M+K]+

459.91956

180.6

[M+H-H2O]+

403.95366

181.6

[M+HCOO]-

465.95460

187.1

[M+CH3COO]-

479.97025

208.8

[M+Na-2H]-

441.93107

181.3

[M]+

420.95585

200.9

[M]-

420.95695

200.9

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

114162-64-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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