CID 490362

7beta-acetyl-22-hydroxyhopane

Structural Information

Molecular Formula
C32H54O3
SMILES
CC(=O)O[C@H]1CC2[C@](CCCC2(C)C)(C3[C@@]1([C@@]4(CCC5[C@H](CC[C@@]5(C4CC3)C)C(C)(C)O)C)C)C
InChI
InChI=1S/C32H54O3/c1-20(33)35-26-19-25-27(2,3)15-10-16-30(25,7)24-12-11-23-29(6)17-13-21(28(4,5)34)22(29)14-18-31(23,8)32(24,26)9/h21-26,34H,10-19H2,1-9H3/t21-,22?,23?,24?,25?,26-,29-,30+,31+,32-/m0/s1
InChIKey
PEGGYZGIHAGHMO-AYHAVVFWSA-N
Compound name
[(3S,5aR,5bR,6S,11aS,13bS)-3-(2-hydroxypropan-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]chrysen-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.4073 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.41458 223.3
[M+Na]+ 509.39652 226.7
[M-H]- 485.40002 224.8
[M+NH4]+ 504.44112 245.2
[M+K]+ 525.37046 220.6
[M+H-H2O]+ 469.40456 216.4
[M+HCOO]- 531.40550 220.6
[M+CH3COO]- 545.42115 242.8
[M+Na-2H]- 507.38197 220.6
[M]+ 486.40675 217.2
[M]- 486.40785 217.2
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.