CID 220358

Nsc2978

Structural Information

Molecular Formula
C19H28O3
SMILES
CC(C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2O)(C)CO)C)O
InChI
InChI=1S/C19H28O3/c1-12(21)13-5-6-15-14(9-13)16(22)10-17-18(2,11-20)7-4-8-19(15,17)3/h5-6,9,12,16-17,20-22H,4,7-8,10-11H2,1-3H3/t12?,16?,17-,18-,19+/m0/s1
InChIKey
TWOKHGIHLYQYCK-JPUWEHFISA-N
Compound name
(1R,4aS,10aR)-7-(1-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.20386 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 174.7
[M+Na]+ 327.19308 180.5
[M-H]- 303.19658 175.3
[M+NH4]+ 322.23768 194.0
[M+K]+ 343.16702 175.8
[M+H-H2O]+ 287.20112 169.4
[M+HCOO]- 349.20206 184.4
[M+CH3COO]- 363.21771 201.8
[M+Na-2H]- 325.17853 176.9
[M]+ 304.20331 170.4
[M]- 304.20441 170.4
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.