PubChemLite - 1355683-09-8 (C27H39NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H39NO7/c1-18(12-8-6-4-3-5-7-9-15-25(30)31)33-27-23(29)16-24(19(2)34-27)35-26(32)21-17-28-22-14-11-10-13-20(21)22/h10-11,13-14,17-19,23-24,27-29H,3-9,12,15-16H2,1-2H3,(H,30,31)/t18-,19+,23-,24-,27-/m1/s1

InChIKey

AFPJDDPSVYDRDB-DRONAGRDSA-N

Compound name

(11R)-11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydodecanoic 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]+	490.27992	221.3
[M+Na]+	512.26186	222.0
[M-H]-	488.26536	222.4
[M+NH4]+	507.30646	226.0
[M+K]+	528.23580	219.0
[M+H-H2O]+	472.26990	212.5
[M+HCOO]-	534.27084	230.5
[M+CH3COO]-	548.28649	234.8
[M+Na-2H]-	510.24731	215.0
[M]+	489.27209	225.3
[M]-	489.27319	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27992

221.3

[M+Na]+

512.26186

222.0

[M-H]-

488.26536

222.4

[M+NH4]+

507.30646

226.0

[M+K]+

528.23580

219.0

[M+H-H2O]+

472.26990

212.5

[M+HCOO]-

534.27084

230.5

[M+CH3COO]-

548.28649

234.8

[M+Na-2H]-

510.24731

215.0

[M]+

489.27209

225.3

[M]-

489.27319

225.3

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

1355683-09-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe