PubChemLite - 1355683-05-4 (C26H37NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H37NO7/c1-17(11-7-5-3-4-6-8-14-24(29)30)32-26-22(28)15-23(18(2)33-26)34-25(31)20-16-27-21-13-10-9-12-19(20)21/h9-10,12-13,16-18,22-23,26-28H,3-8,11,14-15H2,1-2H3,(H,29,30)/t17-,18+,22-,23-,26-/m1/s1

InChIKey

DSMPUNNKYCFRLT-RBYKYKMOSA-N

Compound name

(10R)-10-[(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	216.9
[M+Na]+	498.24622	218.0
[M-H]-	474.24972	218.2
[M+NH4]+	493.29082	222.2
[M+K]+	514.22016	215.3
[M+H-H2O]+	458.25426	208.3
[M+HCOO]-	520.25520	226.4
[M+CH3COO]-	534.27085	232.0
[M+Na-2H]-	496.23167	211.1
[M]+	475.25645	220.6
[M]-	475.25755	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.26428

216.9

[M+Na]+

498.24622

218.0

[M-H]-

474.24972

218.2

[M+NH4]+

493.29082

222.2

[M+K]+

514.22016

215.3

[M+H-H2O]+

458.25426

208.3

[M+HCOO]-

520.25520

226.4

[M+CH3COO]-

534.27085

232.0

[M+Na-2H]-

496.23167

211.1

[M]+

475.25645

220.6

[M]-

475.25755

220.6

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

1355683-05-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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