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

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C(C)C)[C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(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/h21,23-26H,10-19H2,1-9H3/t21-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1

InChIKey

DCWVPPVTQYJCHM-JUXJBJCDSA-N

Compound name

(3aR,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[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	209.2
[M+Na]+	447.39612	213.5
[M-H]-	423.39962	212.5
[M+NH4]+	442.44072	234.4
[M+K]+	463.37006	205.0
[M+H-H2O]+	407.40416	199.9
[M+HCOO]-	469.40510	209.6
[M+CH3COO]-	483.42075	214.8
[M+Na-2H]-	445.38157	203.7
[M]+	424.40635	199.7
[M]-	424.40745	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.41418

209.2

[M+Na]+

447.39612

213.5

[M-H]-

423.39962

212.5

[M+NH4]+

442.44072

234.4

[M+K]+

463.37006

205.0

[M+H-H2O]+

407.40416

199.9

[M+HCOO]-

469.40510

209.6

[M+CH3COO]-

483.42075

214.8

[M+Na-2H]-

445.38157

203.7

[M]+

424.40635

199.7

[M]-

424.40745

199.7

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

2-methylhop-21-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe