Arborane (C30H52)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C

InChI

InChI=1S/C30H52/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23+,24-,25-,27+,28-,29-,30+/m0/s1

InChIKey

UFBGZWVLKQSSJS-DEJKXBRXSA-N

Compound name

(3S,3aS,5aS,5bR,7aS,11aR,11bS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrocyclopenta[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]+	413.414176	208.6
[M+Na]+	435.396118	212.1
[M-H]-	411.399624	211.6
[M+NH4]+	430.440723	233.9
[M+K]+	451.370058	204.2
[M+H-H2O]+	395.404160	198.8
[M+HCOO]-	457.405101	209.2
[M+CH3COO]-	471.420751	214.0
[M+Na-2H]-	433.381566	203.7
[M]+	412.40635142	199.0
[M]-	412.40744858	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.414176

208.6

[M+Na]+

435.396118

212.1

[M-H]-

411.399624

211.6

[M+NH4]+

430.440723

233.9

[M+K]+

451.370058

204.2

[M+H-H2O]+

395.404160

198.8

[M+HCOO]-

457.405101

209.2

[M+CH3COO]-

471.420751

214.0

[M+Na-2H]-

433.381566

203.7

[M]+

412.40635142

199.0

[M]-

412.40744858

199.0

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

Arborane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe