PubChemLite - 1355683-39-4 (C25H35NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35NO8/c1-16-22(34-24(31)19-15-26-20-11-7-6-10-18(19)20)14-21(28)25(33-16)32-12-8-4-2-3-5-9-17(27)13-23(29)30/h6-7,10-11,15-17,21-22,25-28H,2-5,8-9,12-14H2,1H3,(H,29,30)/t16-,17+,21+,22+,25+/m0/s1

InChIKey

IHRBCDQOWOHXDO-CGHZYJDXSA-N

Compound name

(3R)-3-hydroxy-10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydecanoic 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]+	478.24355	214.0
[M+Na]+	500.22549	214.8
[M-H]-	476.22899	214.1
[M+NH4]+	495.27009	218.4
[M+K]+	516.19943	212.4
[M+H-H2O]+	460.23353	205.6
[M+HCOO]-	522.23447	222.5
[M+CH3COO]-	536.25012	229.4
[M+Na-2H]-	498.21094	208.7
[M]+	477.23572	217.0
[M]-	477.23682	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.24355

214.0

[M+Na]+

500.22549

214.8

[M-H]-

476.22899

214.1

[M+NH4]+

495.27009

218.4

[M+K]+

516.19943

212.4

[M+H-H2O]+

460.23353

205.6

[M+HCOO]-

522.23447

222.5

[M+CH3COO]-

536.25012

229.4

[M+Na-2H]-

498.21094

208.7

[M]+

477.23572

217.0

[M]-

477.23682

217.0

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

1355683-39-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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