CID 164874

Diplopterol

Structural Information

Molecular Formula
C30H52O
SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O
InChI
InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
InChIKey
PNJBOAVCVAVRGR-UDCAXGDQSA-N
Compound name
2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-3-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

67
Patents

428.40182 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.40910 210.7
[M+Na]+ 451.39104 216.9
[M+NH4]+ 446.43564 226.9
[M+K]+ 467.36498 202.1
[M-H]- 427.39454 213.1
[M+Na-2H]- 449.37649 213.9
[M]+ 428.40127 213.1
[M]- 428.40237 213.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe