CID 170988693

Dalterpenoid a

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(C)C1=CC2=C(C=C1)[C@@]3(C[C@@H]([C@H](C([C@H]3CC2=O)(C)C)O)O)C
InChI
InChI=1S/C20H28O3/c1-11(2)12-6-7-14-13(8-12)15(21)9-17-19(3,4)18(23)16(22)10-20(14,17)5/h6-8,11,16-18,22-23H,9-10H2,1-5H3/t16-,17+,18+,20-/m0/s1
InChIKey
BOWMWLRYFHYBLQ-XFKSJGNHSA-N
Compound name
(2S,3S,4aR,10aS)-2,3-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 174.8
[M+Na]+ 339.19308 182.6
[M-H]- 315.19658 177.3
[M+NH4]+ 334.23768 194.8
[M+K]+ 355.16702 178.1
[M+H-H2O]+ 299.20112 169.7
[M+HCOO]- 361.20206 185.8
[M+CH3COO]- 375.21771 208.9
[M+Na-2H]- 337.17853 175.9
[M]+ 316.20331 172.8
[M]- 316.20441 172.8
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.