PubChemLite - 36:5(w6) (C36H62O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-35H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

HWGJWXQWJQVPRP-WMPRHZDHSA-N

Compound name

(18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoic 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]+	527.48228	241.4
[M+Na]+	549.46422	248.8
[M-H]-	525.46772	225.3
[M+NH4]+	544.50882	239.1
[M+K]+	565.43816	247.8
[M+H-H2O]+	509.47226	240.0
[M+HCOO]-	571.47320	251.0
[M+CH3COO]-	585.48885	250.2
[M+Na-2H]-	547.44967	226.9
[M]+	526.47445	240.0
[M]-	526.47555	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.48228

241.4

[M+Na]+

549.46422

248.8

[M-H]-

525.46772

225.3

[M+NH4]+

544.50882

239.1

[M+K]+

565.43816

247.8

[M+H-H2O]+

509.47226

240.0

[M+HCOO]-

571.47320

251.0

[M+CH3COO]-

585.48885

250.2

[M+Na-2H]-

547.44967

226.9

[M]+

526.47445

240.0

[M]-

526.47555

240.0

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

36:5(w6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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