PubChemLite - 1355682-63-1 (C23H44O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H44O7/c1-17(29-23-21(26)16-20(25)18(2)30-23)13-11-9-7-5-3-4-6-8-10-12-14-19(24)15-22(27)28/h17-21,23-26H,3-16H2,1-2H3,(H,27,28)/t17-,18+,19-,20-,21-,23-/m1/s1

InChIKey

MUVQYJIVDRBMJO-XBTHPWMNSA-N

Compound name

(3R,16R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptadecanoic 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]+	433.31600	211.7
[M+Na]+	455.29794	210.0
[M-H]-	431.30144	207.5
[M+NH4]+	450.34254	217.1
[M+K]+	471.27188	208.2
[M+H-H2O]+	415.30598	204.2
[M+HCOO]-	477.30692	218.8
[M+CH3COO]-	491.32257	224.9
[M+Na-2H]-	453.28339	203.7
[M]+	432.30817	214.3
[M]-	432.30927	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31600

211.7

[M+Na]+

455.29794

210.0

[M-H]-

431.30144

207.5

[M+NH4]+

450.34254

217.1

[M+K]+

471.27188

208.2

[M+H-H2O]+

415.30598

204.2

[M+HCOO]-

477.30692

218.8

[M+CH3COO]-

491.32257

224.9

[M+Na-2H]-

453.28339

203.7

[M]+

432.30817

214.3

[M]-

432.30927

214.3

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

1355682-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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