CID 470101

1-naphthalenecarboxylic acid, 8-(1,3-dihydroxypropyl)-1,2,3,4,4a,5,8,8a-octahydro-6-hydroxy-3,8-dimethyl-7-(1-methylpentyl)-5-oxo-

Structural Information

Molecular Formula
C22H36O6
SMILES
CCCCC(C)C1=C(C(=O)C2CC(CC(C2C1(C)C(CCO)O)C(=O)O)C)O
InChI
InChI=1S/C22H36O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-16,18,23-24,26H,5-11H2,1-4H3,(H,27,28)
InChIKey
HMGQAQVOSKTLSM-UHFFFAOYSA-N
Compound name
8-(1,3-dihydroxypropyl)-7-hexan-2-yl-6-hydroxy-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

396.2512 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.25848 195.3
[M+Na]+ 419.24042 198.2
[M-H]- 395.24392 192.8
[M+NH4]+ 414.28502 207.2
[M+K]+ 435.21436 195.1
[M+H-H2O]+ 379.24846 190.9
[M+HCOO]- 441.24940 201.6
[M+CH3COO]- 455.26505 221.0
[M+Na-2H]- 417.22587 188.9
[M]+ 396.25065 193.9
[M]- 396.25175 193.9
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

patents stripe