PubChemLite - Filicene (C30H50)

Structural Information

Molecular Formula

SMILES

CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)C)C

InChI

InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1

InChIKey

KETZXRQFCKBMKO-GAOOKYTESA-N

Compound name

(3R,3aR,5aR,5bS,7aS,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-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]+	411.39855	207.2
[M+Na]+	433.38049	211.7
[M-H]-	409.38399	210.8
[M+NH4]+	428.42509	232.7
[M+K]+	449.35443	203.7
[M+H-H2O]+	393.38853	197.3
[M+HCOO]-	455.38947	209.3
[M+CH3COO]-	469.40512	213.3
[M+Na-2H]-	431.36594	203.3
[M]+	410.39072	199.2
[M]-	410.39182	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.39855

207.2

[M+Na]+

433.38049

211.7

[M-H]-

409.38399

210.8

[M+NH4]+

428.42509

232.7

[M+K]+

449.35443

203.7

[M+H-H2O]+

393.38853

197.3

[M+HCOO]-

455.38947

209.3

[M+CH3COO]-

469.40512

213.3

[M+Na-2H]-

431.36594

203.3

[M]+

410.39072

199.2

[M]-

410.39182

199.2

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

Filicene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe