PubChemLite - Zaocregshhbkie-jjpwukmosa- (C32H62O8)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

InChI

InChI=1S/C32H62O8/c1-26(34)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-27(35)23-24-39-32-31(38)30(37)29(36)28(25-33)40-32/h26,28-34,36-38H,2-25H2,1H3/t26-,28-,29-,30+,31-,32+/m1/s1

InChIKey

ZAOCREGSHHBKIE-JJPWUKMOSA-N

Compound name

(25R)-25-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-3-one

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]+	575.45174	246.4
[M+Na]+	597.43368	247.6
[M-H]-	573.43718	236.0
[M+NH4]+	592.47828	241.4
[M+K]+	613.40762	246.2
[M+H-H2O]+	557.44172	241.1
[M+HCOO]-	619.44266	254.8
[M+CH3COO]-	633.45831	251.1
[M+Na-2H]-	595.41913	227.7
[M]+	574.44391	242.0
[M]-	574.44501	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.45174

246.4

[M+Na]+

597.43368

247.6

[M-H]-

573.43718

236.0

[M+NH4]+

592.47828

241.4

[M+K]+

613.40762

246.2

[M+H-H2O]+

557.44172

241.1

[M+HCOO]-

619.44266

254.8

[M+CH3COO]-

633.45831

251.1

[M+Na-2H]-

595.41913

227.7

[M]+

574.44391

242.0

[M]-

574.44501

242.0

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

Zaocregshhbkie-jjpwukmosa-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe