CID 42608301

(-)-5-adianene

Structural Information

Molecular Formula
C30H50
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4(C3CC=C5[C@H]4CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C30H50/c1-20(2)21-11-13-24-27(21,5)16-18-30(8)25-14-12-22-23(10-9-15-26(22,3)4)28(25,6)17-19-29(24,30)7/h12,20-21,23-25H,9-11,13-19H2,1-8H3/t21-,23-,24-,25?,27-,28+,29+,30-/m1/s1
InChIKey
WZDKBHGEBSMIQO-XAUJWZRVSA-N
Compound name
(3R,3aR,5aR,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.39127 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.