PubChemLite - 1355683-49-6 (C30H45NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H45NO8/c1-21-27(39-29(36)24-20-31-25-16-12-11-15-23(24)25)19-26(33)30(38-21)37-17-13-9-7-5-3-2-4-6-8-10-14-22(32)18-28(34)35/h11-12,15-16,20-22,26-27,30-33H,2-10,13-14,17-19H2,1H3,(H,34,35)/t21-,22+,26+,27+,30+/m0/s1

InChIKey

HVABDZVINXGTFF-PSEFKOPQSA-N

Compound name

(3R)-3-hydroxy-15-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxypentadecanoic 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]+	548.32178	235.4
[M+Na]+	570.30372	233.8
[M-H]-	546.30722	234.5
[M+NH4]+	565.34832	236.8
[M+K]+	586.27766	230.6
[M+H-H2O]+	530.31176	226.2
[M+HCOO]-	592.31270	242.2
[M+CH3COO]-	606.32835	243.6
[M+Na-2H]-	568.28917	227.8
[M]+	547.31395	240.0
[M]-	547.31505	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.32178

235.4

[M+Na]+

570.30372

233.8

[M-H]-

546.30722

234.5

[M+NH4]+

565.34832

236.8

[M+K]+

586.27766

230.6

[M+H-H2O]+

530.31176

226.2

[M+HCOO]-

592.31270

242.2

[M+CH3COO]-

606.32835

243.6

[M+Na-2H]-

568.28917

227.8

[M]+

547.31395

240.0

[M]-

547.31505

240.0

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

1355683-49-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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