PubChemLite - 1355683-18-9 (C26H37NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C26H37NO7/c1-18-23(34-25(31)20-17-27-21-13-10-9-12-19(20)21)16-22(28)26(33-18)32-15-11-7-5-3-2-4-6-8-14-24(29)30/h9-10,12-13,17-18,22-23,26-28H,2-8,11,14-16H2,1H3,(H,29,30)/t18-,22+,23+,26+/m0/s1

InChIKey

XUHBKQAFWINXBW-BXAZGIKQSA-N

Compound name

11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundecanoic 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]+	476.26428	216.6
[M+Na]+	498.24622	218.1
[M-H]-	474.24972	217.9
[M+NH4]+	493.29082	222.0
[M+K]+	514.22016	214.6
[M+H-H2O]+	458.25426	207.7
[M+HCOO]-	520.25520	227.2
[M+CH3COO]-	534.27085	231.0
[M+Na-2H]-	496.23167	212.0
[M]+	475.25645	220.9
[M]-	475.25755	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.26428

216.6

[M+Na]+

498.24622

218.1

[M-H]-

474.24972

217.9

[M+NH4]+

493.29082

222.0

[M+K]+

514.22016

214.6

[M+H-H2O]+

458.25426

207.7

[M+HCOO]-

520.25520

227.2

[M+CH3COO]-

534.27085

231.0

[M+Na-2H]-

496.23167

212.0

[M]+

475.25645

220.9

[M]-

475.25755

220.9

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

1355683-18-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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