CID 25440

Demetric acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)O
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3
InChIKey
CMXKUJNZWYTFJN-UHFFFAOYSA-N
Compound name
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

657
Patents

276.20892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 168.2
[M+Na]+ 299.19814 172.3
[M-H]- 275.20164 169.9
[M+NH4]+ 294.24274 189.7
[M+K]+ 315.17208 166.4
[M+H-H2O]+ 259.20618 162.5
[M+HCOO]- 321.20712 176.6
[M+CH3COO]- 335.22277 176.9
[M+Na-2H]- 297.18359 168.1
[M]+ 276.20837 159.0
[M]- 276.20947 159.0
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