PubChemLite - 1355681-89-8 (C27H50O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H50O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,22-25,27-29H,3-17,19,21H2,1-2H3,(H,30,31)/b20-18+/t22-,23+,24-,25-,27-/m1/s1

InChIKey

IRXQRQDBIJEMEI-OQERHXAMSA-N

Compound name

(E,20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicos-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]+	471.36803	225.3
[M+Na]+	493.34997	223.0
[M-H]-	469.35347	221.7
[M+NH4]+	488.39457	230.0
[M+K]+	509.32391	219.2
[M+H-H2O]+	453.35801	217.0
[M+HCOO]-	515.35895	233.5
[M+CH3COO]-	529.37460	234.3
[M+Na-2H]-	491.33542	216.7
[M]+	470.36020	229.5
[M]-	470.36130	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.36803

225.3

[M+Na]+

493.34997

223.0

[M-H]-

469.35347

221.7

[M+NH4]+

488.39457

230.0

[M+K]+

509.32391

219.2

[M+H-H2O]+

453.35801

217.0

[M+HCOO]-

515.35895

233.5

[M+CH3COO]-

529.37460

234.3

[M+Na-2H]-

491.33542

216.7

[M]+

470.36020

229.5

[M]-

470.36130

229.5

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

1355681-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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