PubChemLite - 1355682-70-0 (C27H52O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C27H52O7/c1-21(33-27-25(30)20-24(29)22(2)34-27)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(28)19-26(31)32/h21-25,27-30H,3-20H2,1-2H3,(H,31,32)/t21-,22+,23-,24-,25-,27-/m1/s1

InChIKey

LONSJLDZLUHCRR-LJNMJUOLSA-N

Compound name

(3R,20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhenicosanoic 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]+	489.37858	228.9
[M+Na]+	511.36052	225.3
[M-H]-	487.36402	223.9
[M+NH4]+	506.40512	222.8
[M+K]+	527.33446	222.8
[M+H-H2O]+	471.36856	220.7
[M+HCOO]-	533.36950	234.5
[M+CH3COO]-	547.38515	236.4
[M+Na-2H]-	509.34597	218.9
[M]+	488.37075	232.9
[M]-	488.37185	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.37858

228.9

[M+Na]+

511.36052

225.3

[M-H]-

487.36402

223.9

[M+NH4]+

506.40512

222.8

[M+K]+

527.33446

222.8

[M+H-H2O]+

471.36856

220.7

[M+HCOO]-

533.36950

234.5

[M+CH3COO]-

547.38515

236.4

[M+Na-2H]-

509.34597

218.9

[M]+

488.37075

232.9

[M]-

488.37185

232.9

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

1355682-70-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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