CID 528830

17alpha(h),21beta(h)-(22r)-tetrakishomohopane

Structural Information

Molecular Formula
C34H60
SMILES
CCCCCC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C34H60/c1-9-10-11-13-24(2)25-16-21-31(5)26(25)17-22-33(7)28(31)14-15-29-32(6)20-12-19-30(3,4)27(32)18-23-34(29,33)8/h24-29H,9-23H2,1-8H3
InChIKey
BFOUVXJORMEENT-UHFFFAOYSA-N
Compound name
3-heptan-2-yl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.4695 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.47678 224.6
[M+Na]+ 491.45872 226.3
[M-H]- 467.46222 226.6
[M+NH4]+ 486.50332 247.5
[M+K]+ 507.43266 217.6
[M+H-H2O]+ 451.46676 214.1
[M+HCOO]- 513.46770 223.7
[M+CH3COO]- 527.48335 228.3
[M+Na-2H]- 489.44417 217.7
[M]+ 468.46895 216.1
[M]- 468.47005 216.1
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.