PubChemLite - 1355682-45-9 (C27H50O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H50O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,23-25,27-29H,2-17,19,21-22H2,1H3,(H,30,31)/b20-18+/t23-,24+,25+,27+/m0/s1

InChIKey

YMUPCHCSOKFFDA-SFLGVXOSSA-N

Compound name

(E)-21-[(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	224.5
[M+Na]+	493.34997	222.4
[M-H]-	469.35347	220.9
[M+NH4]+	488.39457	229.3
[M+K]+	509.32391	218.0
[M+H-H2O]+	453.35801	216.0
[M+HCOO]-	515.35895	233.7
[M+CH3COO]-	529.37460	233.4
[M+Na-2H]-	491.33542	217.2
[M]+	470.36020	229.4
[M]-	470.36130	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.36803

224.5

[M+Na]+

493.34997

222.4

[M-H]-

469.35347

220.9

[M+NH4]+

488.39457

229.3

[M+K]+

509.32391

218.0

[M+H-H2O]+

453.35801

216.0

[M+HCOO]-

515.35895

233.7

[M+CH3COO]-

529.37460

233.4

[M+Na-2H]-

491.33542

217.2

[M]+

470.36020

229.4

[M]-

470.36130

229.4

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

1355682-45-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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