CID 9974918

12-methoxycarnosic acid

Structural Information

Molecular Formula
C21H30O4
SMILES
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC
InChI
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1
InChIKey
QQNSARJGBPMQDI-YCRPNKLZSA-N
Compound name
(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

95
Patents

346.21442 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 182.9
[M+Na]+ 369.203638 188.9
[M-H]- 345.207144 184.8
[M+NH4]+ 364.248243 201.2
[M+K]+ 385.177578 185.5
[M+H-H2O]+ 329.211680 177.5
[M+HCOO]- 391.212621 192.7
[M+CH3COO]- 405.228271 213.7
[M+Na-2H]- 367.189086 183.2
[M]+ 346.21387142 181.7
[M]- 346.21496858 181.7
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