CID 42608333

30,32-dihydroxy-2b-methyl-bishomohopane

Structural Information

Molecular Formula
C33H58O2
SMILES
C[C@H]1C[C@@]2(C3CCC4[C@]5(CCC(C5CC[C@]4([C@@]3(CCC2C(C1)(C)C)C)C)C(C)C(CCO)O)C)C
InChI
InChI=1S/C33H58O2/c1-21-19-29(3,4)26-13-17-33(8)28(31(26,6)20-21)10-9-27-30(5)15-11-23(22(2)25(35)14-18-34)24(30)12-16-32(27,33)7/h21-28,34-35H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27?,28?,30+,31+,32-,33-/m1/s1
InChIKey
AXPDPPZFZBKPKA-VJCYSTHDSA-N
Compound name
4-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.4437 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.45098 226.6
[M+Na]+ 509.43292 228.5
[M-H]- 485.43642 226.4
[M+NH4]+ 504.47752 247.8
[M+K]+ 525.40686 221.0
[M+H-H2O]+ 469.44096 219.2
[M+HCOO]- 531.44190 222.3
[M+CH3COO]- 545.45755 242.9
[M+Na-2H]- 507.41837 219.6
[M]+ 486.44315 217.9
[M]- 486.44425 217.9
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.