PubChemLite - Nsc651005 (C30H50S)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC1C(S1)(C)C)/C)/C)C

InChI

InChI=1S/C30H50S/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+

InChIKey

PDOASHNSOVFHGI-BANQPHDMSA-N

Compound name

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

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]+	443.37058	205.6
[M+Na]+	465.35252	206.6
[M-H]-	441.35602	206.9
[M+NH4]+	460.39712	213.3
[M+K]+	481.32646	199.1
[M+H-H2O]+	425.36056	199.2
[M+HCOO]-	487.36150	212.9
[M+CH3COO]-	501.37715	238.3
[M+Na-2H]-	463.33797	195.1
[M]+	442.36275	212.9
[M]-	442.36385	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.37058

205.6

[M+Na]+

465.35252

206.6

[M-H]-

441.35602

206.9

[M+NH4]+

460.39712

213.3

[M+K]+

481.32646

199.1

[M+H-H2O]+

425.36056

199.2

[M+HCOO]-

487.36150

212.9

[M+CH3COO]-

501.37715

238.3

[M+Na-2H]-

463.33797

195.1

[M]+

442.36275

212.9

[M]-

442.36385

212.9

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

Nsc651005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe