PubChemLite - (4z,20e,29e,31r)-19,31-dihydroxytritriaconta-4,20,29-trien-2,22,32-triynoic acid (C33H48O4)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCCC#C/C=C/C(CCCCCCCCCCCCC/C=C\C#CC(=O)O)O)O

InChI

InChI=1S/C33H48O4/c1-2-31(34)27-23-19-15-12-10-13-17-21-25-29-32(35)28-24-20-16-11-8-6-4-3-5-7-9-14-18-22-26-30-33(36)37/h1,18,22-23,25,27,29,31-32,34-35H,3-16,19-20,24,28H2,(H,36,37)/b22-18-,27-23+,29-25+/t31-,32?/m0/s1

InChIKey

NWDVAYGJUJJDIA-SFQCPHPRSA-N

Compound name

(4Z,20E,29E,31R)-19,31-dihydroxytritriaconta-4,20,29-trien-2,22,32-triynoic 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]+	509.36254	201.4
[M+Na]+	531.34448	205.7
[M-H]-	507.34798	201.5
[M+NH4]+	526.38908	287.8
[M+K]+	547.31842	200.1
[M+H-H2O]+	491.35252	189.2
[M+HCOO]-	553.35346	290.3
[M+CH3COO]-	567.36911	248.4
[M+Na-2H]-	529.32993	194.1
[M]+	508.35471	195.2
[M]-	508.35581	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.36254

201.4

[M+Na]+

531.34448

205.7

[M-H]-

507.34798

201.5

[M+NH4]+

526.38908

287.8

[M+K]+

547.31842

200.1

[M+H-H2O]+

491.35252

189.2

[M+HCOO]-

553.35346

290.3

[M+CH3COO]-

567.36911

248.4

[M+Na-2H]-

529.32993

194.1

[M]+

508.35471

195.2

[M]-

508.35581

195.2

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

(4z,20e,29e,31r)-19,31-dihydroxytritriaconta-4,20,29-trien-2,22,32-triynoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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