PubChemLite - 1355681-73-0 (C23H42O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H42O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h14,16,18-21,23-25H,3-13,15,17H2,1-2H3,(H,26,27)/b16-14+/t18-,19+,20-,21-,23-/m1/s1

InChIKey

XUIDIXMFLJXJDI-XUAZKPKSSA-N

Compound name

(E,16R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoic 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]+	415.30541	208.0
[M+Na]+	437.28735	207.5
[M-H]-	413.29085	205.3
[M+NH4]+	432.33195	215.1
[M+K]+	453.26129	204.5
[M+H-H2O]+	397.29539	200.5
[M+HCOO]-	459.29633	217.6
[M+CH3COO]-	473.31198	222.6
[M+Na-2H]-	435.27280	201.4
[M]+	414.29758	210.9
[M]-	414.29868	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.30541

208.0

[M+Na]+

437.28735

207.5

[M-H]-

413.29085

205.3

[M+NH4]+

432.33195

215.1

[M+K]+

453.26129

204.5

[M+H-H2O]+

397.29539

200.5

[M+HCOO]-

459.29633

217.6

[M+CH3COO]-

473.31198

222.6

[M+Na-2H]-

435.27280

201.4

[M]+

414.29758

210.9

[M]-

414.29868

210.9

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

1355681-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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