PubChemLite - 1355681-15-0 (C21H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H38O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h12,14,16-19,21-23H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17+,18-,19-,21-/m1/s1

InChIKey

MTVUVHUAEUQKIN-YWWXTUTHSA-N

Compound name

(E,14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-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]+	387.27413	199.2
[M+Na]+	409.25607	199.6
[M-H]-	385.25957	196.9
[M+NH4]+	404.30067	207.5
[M+K]+	425.23001	197.1
[M+H-H2O]+	369.26411	192.1
[M+HCOO]-	431.26505	209.5
[M+CH3COO]-	445.28070	216.8
[M+Na-2H]-	407.24152	193.7
[M]+	386.26630	201.4
[M]-	386.26740	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.27413

199.2

[M+Na]+

409.25607

199.6

[M-H]-

385.25957

196.9

[M+NH4]+

404.30067

207.5

[M+K]+

425.23001

197.1

[M+H-H2O]+

369.26411

192.1

[M+HCOO]-

431.26505

209.5

[M+CH3COO]-

445.28070

216.8

[M+Na-2H]-

407.24152

193.7

[M]+

386.26630

201.4

[M]-

386.26740

201.4

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

1355681-15-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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