PubChemLite - 2-methylhop-17(21)-ene (C31H52)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)C)C)C

InChI

InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h20-21,24-26H,10-19H2,1-9H3/t21-,24+,25-,26-,28+,29+,30-,31-/m1/s1

InChIKey

ONQNHFFIXHEQPK-PGVSLFDPSA-N

Compound name

(5aR,5bR,7aS,10R,11aS,11bR,13aS,13bR)-5a,5b,8,8,10,11a,13b-heptamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene

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]+	425.41418	209.1
[M+Na]+	447.39612	214.1
[M-H]-	423.39962	212.9
[M+NH4]+	442.44072	234.4
[M+K]+	463.37006	206.0
[M+H-H2O]+	407.40416	199.6
[M+HCOO]-	469.40510	210.9
[M+CH3COO]-	483.42075	215.2
[M+Na-2H]-	445.38157	204.6
[M]+	424.40635	201.8
[M]-	424.40745	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.41418

209.1

[M+Na]+

447.39612

214.1

[M-H]-

423.39962

212.9

[M+NH4]+

442.44072

234.4

[M+K]+

463.37006

206.0

[M+H-H2O]+

407.40416

199.6

[M+HCOO]-

469.40510

210.9

[M+CH3COO]-

483.42075

215.2

[M+Na-2H]-

445.38157

204.6

[M]+

424.40635

201.8

[M]-

424.40745

201.8

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

2-methylhop-17(21)-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe