CID 42608216

(-)-spruceanol

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=C(C=C2C(=C1C=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O
InChI
InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m0/s1
InChIKey
KNSRUHGNXCWGHF-CMKODMSKSA-N
Compound name
(2S,4aS,10aR)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.20892 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 171.9
[M+Na]+ 323.19814 180.3
[M-H]- 299.20164 174.6
[M+NH4]+ 318.24274 192.9
[M+K]+ 339.17208 174.5
[M+H-H2O]+ 283.20618 166.7
[M+HCOO]- 345.20712 183.9
[M+CH3COO]- 359.22277 205.8
[M+Na-2H]- 321.18359 174.0
[M]+ 300.20837 169.0
[M]- 300.20947 169.0
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.