CID 171119966

Craterol a

Structural Information

Molecular Formula
C29H46O
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4=C)O)C)C
InChI
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h11,18,20,22-23,25-27,30H,3,5,8-10,12-17H2,1-2,4,6-7H3/t20-,22+,23-,25+,26+,27+,28-,29+/m1/s1
InChIKey
VSJKXCBTFSMGQR-KSBRYJGGSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 209.6
[M+Na]+ 433.34408 210.9
[M-H]- 409.34758 210.9
[M+NH4]+ 428.38868 228.1
[M+K]+ 449.31802 203.4
[M+H-H2O]+ 393.35212 203.5
[M+HCOO]- 455.35306 212.4
[M+CH3COO]- 469.36871 231.9
[M+Na-2H]- 431.32953 201.1
[M]+ 410.35431 201.5
[M]- 410.35541 201.5
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.