PubChemLite - 1355681-77-4 (C24H44O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H44O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h15,17,19-22,24-26H,3-14,16,18H2,1-2H3,(H,27,28)/b17-15+/t19-,20+,21-,22-,24-/m1/s1

InChIKey

AUKDJCIZWSIDEC-QGKNABGUSA-N

Compound name

(E,17R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadec-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]+	429.32106	212.4
[M+Na]+	451.30300	211.4
[M-H]-	427.30650	209.4
[M+NH4]+	446.34760	218.8
[M+K]+	467.27694	208.2
[M+H-H2O]+	411.31104	204.6
[M+HCOO]-	473.31198	221.6
[M+CH3COO]-	487.32763	225.5
[M+Na-2H]-	449.28845	205.3
[M]+	428.31323	215.6
[M]-	428.31433	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.32106

212.4

[M+Na]+

451.30300

211.4

[M-H]-

427.30650

209.4

[M+NH4]+

446.34760

218.8

[M+K]+

467.27694

208.2

[M+H-H2O]+

411.31104

204.6

[M+HCOO]-

473.31198

221.6

[M+CH3COO]-

487.32763

225.5

[M+Na-2H]-

449.28845

205.3

[M]+

428.31323

215.6

[M]-

428.31433

215.6

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

1355681-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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