PubChemLite - (s)-2,3-epoxysqualene (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C

InChI

InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1

InChIKey

QYIMSPSDBYKPPY-RSKUXYSASA-N

Compound name

(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

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]+	427.39345	208.8
[M+Na]+	449.37539	216.5
[M+NH4]+	444.41999	211.1
[M+K]+	465.34933	209.2
[M-H]-	425.37889	215.5
[M+Na-2H]-	447.36084	210.8
[M]+	426.38562	212.7
[M]-	426.38672	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

208.8

[M+Na]+

449.37539

216.5

[M+NH4]+

444.41999

211.1

[M+K]+

465.34933

209.2

[M-H]-

425.37889

215.5

[M+Na-2H]-

447.36084

210.8

[M]+

426.38562

212.7

[M]-

426.38672

212.7

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

(s)-2,3-epoxysqualene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe