PubChemLite - 1355683-41-8 (C26H37NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31)/t17-,18+,22+,23+,26+/m0/s1

InChIKey

KNUQGRSJUADXIR-SIHSWOPCSA-N

Compound name

(3R)-3-hydroxy-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]+	492.25920	218.3
[M+Na]+	514.24114	218.6
[M-H]-	490.24464	218.3
[M+NH4]+	509.28574	222.1
[M+K]+	530.21508	216.1
[M+H-H2O]+	474.24918	209.8
[M+HCOO]-	536.25012	226.5
[M+CH3COO]-	550.26577	232.3
[M+Na-2H]-	512.22659	212.6
[M]+	491.25137	221.7
[M]-	491.25247	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.25920

218.3

[M+Na]+

514.24114

218.6

[M-H]-

490.24464

218.3

[M+NH4]+

509.28574

222.1

[M+K]+

530.21508

216.1

[M+H-H2O]+

474.24918

209.8

[M+HCOO]-

536.25012

226.5

[M+CH3COO]-

550.26577

232.3

[M+Na-2H]-

512.22659

212.6

[M]+

491.25137

221.7

[M]-

491.25247

221.7

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

1355683-41-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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