CID 383736

Nsc672173

Structural Information

Molecular Formula
C20H24O4
SMILES
CC1=C(CCC2(C1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
InChI
InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)
InChIKey
PDPFWAJAYGLYHD-UHFFFAOYSA-N
Compound name
1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

328.16745 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 174.3
[M+Na]+ 351.15667 181.5
[M-H]- 327.16017 177.9
[M+NH4]+ 346.20127 192.1
[M+K]+ 367.13061 177.7
[M+H-H2O]+ 311.16471 168.6
[M+HCOO]- 373.16565 186.4
[M+CH3COO]- 387.18130 213.3
[M+Na-2H]- 349.14212 173.8
[M]+ 328.16690 173.1
[M]- 328.16800 173.1
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