PubChemLite - Squalene (C30H50)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C

InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

InChIKey

YYGNTYWPHWGJRM-AAJYLUCBSA-N

Compound name

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

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]+	411.39855	217.7
[M+Na]+	433.38049	216.3
[M-H]-	409.38399	214.6
[M+NH4]+	428.42509	220.9
[M+K]+	449.35443	209.0
[M+H-H2O]+	393.38853	210.8
[M+HCOO]-	455.38947	216.2
[M+CH3COO]-	469.40512	234.6
[M+Na-2H]-	431.36594	205.2
[M]+	410.39072	219.7
[M]-	410.39182	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.39855

217.7

[M+Na]+

433.38049

216.3

[M-H]-

409.38399

214.6

[M+NH4]+

428.42509

220.9

[M+K]+

449.35443

209.0

[M+H-H2O]+

393.38853

210.8

[M+HCOO]-

455.38947

216.2

[M+CH3COO]-

469.40512

234.6

[M+Na-2H]-

431.36594

205.2

[M]+

410.39072

219.7

[M]-

410.39182

219.7

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

Squalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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