CID 133065483

Abietic acid, 2-hydroxy-3-sulfopropyl ester, sodium salt

Structural Information

Molecular Formula
C23H36O6S
SMILES
CC(C)C1=CC2=CCC3[C@@](C2CC1)(CCC[C@@]3(C)C(=O)OCC(CS(=O)(=O)O)O)C
InChI
InChI=1S/C23H36O6S/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(25)29-13-18(24)14-30(26,27)28/h7,12,15,18-20,24H,5-6,8-11,13-14H2,1-4H3,(H,26,27,28)/t18?,19?,20?,22-,23-/m1/s1
InChIKey
KUNXHWMAXSIEKJ-TXVJIELNSA-N
Compound name
3-[(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.22327 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23055 201.0
[M+Na]+ 463.21249 202.4
[M-H]- 439.21599 200.2
[M+NH4]+ 458.25709 214.6
[M+K]+ 479.18643 200.1
[M+H-H2O]+ 423.22053 196.5
[M+HCOO]- 485.22147 201.7
[M+CH3COO]- 499.23712 224.7
[M+Na-2H]- 461.19794 201.5
[M]+ 440.22272 201.6
[M]- 440.22382 201.6
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.