CID 6479666

5,10-cycloretinoic acid, 9,19-didehydro-5,6,7,8,9,10,11,12-octahydro-17-hydroxy-o~15~-methyl-, (5r,10s,13cis)-

Structural Information

Molecular Formula
C21H34O3
SMILES
C/C(=C/C(=O)OC)/CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@@]2(C)CO)C
InChI
InChI=1S/C21H34O3/c1-15(13-19(23)24-5)7-9-17-16(2)8-10-18-20(3,14-22)11-6-12-21(17,18)4/h13,17-18,22H,2,6-12,14H2,1,3-5H3/b15-13-/t17-,18?,20-,21+/m0/s1
InChIKey
BJANWPXNKOLWEW-XYOVAIQUSA-N
Compound name
methyl (Z)-5-[(1S,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.2508 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 183.2
[M+Na]+ 357.24002 186.4
[M-H]- 333.24352 184.3
[M+NH4]+ 352.28462 201.4
[M+K]+ 373.21396 182.5
[M+H-H2O]+ 317.24806 178.4
[M+HCOO]- 379.24900 193.8
[M+CH3COO]- 393.26465 211.0
[M+Na-2H]- 355.22547 181.2
[M]+ 334.25025 179.8
[M]- 334.25135 179.8
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.