PubChemLite - 1355683-37-2 (C32H49NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H49NO8/c1-22(15-11-9-7-5-3-4-6-8-10-12-16-24(34)19-30(36)37)39-32-28(35)20-29(23(2)40-32)41-31(38)26-21-33-27-18-14-13-17-25(26)27/h13-14,17-18,21-24,28-29,32-35H,3-12,15-16,19-20H2,1-2H3,(H,36,37)/t22-,23+,24-,28-,29-,32-/m1/s1

InChIKey

RHGNPNMYKQDMAV-VHJGPELESA-N

Compound name

(3R,16R)-3-hydroxy-16-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyheptadecanoic 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]+	576.35308	244.1
[M+Na]+	598.33502	241.3
[M-H]-	574.33852	242.9
[M+NH4]+	593.37962	244.2
[M+K]+	614.30896	238.5
[M+H-H2O]+	558.34306	234.9
[M+HCOO]-	620.34400	249.2
[M+CH3COO]-	634.35965	250.2
[M+Na-2H]-	596.32047	234.4
[M]+	575.34525	248.8
[M]-	575.34635	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.35308

244.1

[M+Na]+

598.33502

241.3

[M-H]-

574.33852

242.9

[M+NH4]+

593.37962

244.2

[M+K]+

614.30896

238.5

[M+H-H2O]+

558.34306

234.9

[M+HCOO]-

620.34400

249.2

[M+CH3COO]-

634.35965

250.2

[M+Na-2H]-

596.32047

234.4

[M]+

575.34525

248.8

[M]-

575.34635

248.8

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

1355683-37-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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