CID 3057946

Delta(sup 8)-tetrahydrocannabinol glucuronide sodium salt

Structural Information

Molecular Formula
C27H38O8
SMILES
CCCCC[C@@]1([C@@H]([C@H](O[C@H]([C@@H]1O)OC2=CC=CC3=C2[C@@H]4C=C(C=C[C@H]4CO3)C)C(C)(O)OC)O)O
InChI
InChI=1S/C27H38O8/c1-5-6-7-13-27(31)22(28)24(26(3,30)32-4)35-25(23(27)29)34-20-10-8-9-19-21(20)18-14-16(2)11-12-17(18)15-33-19/h8-12,14,17-18,22-25,28-31H,5-7,13,15H2,1-4H3/t17-,18+,22+,23-,24-,25+,26?,27-/m0/s1
InChIKey
GZHCUDQECQZMHU-PYOWHVGDSA-N
Compound name
(2S,3R,4S,5R,6S)-2-[[(6aR,10aR)-9-methyl-6a,10a-dihydro-6H-benzo[c]chromen-1-yl]oxy]-6-(1-hydroxy-1-methoxyethyl)-4-pentyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

490.25668 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26396 220.2
[M+Na]+ 513.24590 223.2
[M-H]- 489.24940 223.2
[M+NH4]+ 508.29050 226.0
[M+K]+ 529.21984 222.8
[M+H-H2O]+ 473.25394 211.9
[M+HCOO]- 535.25488 223.5
[M+CH3COO]- 549.27053 236.4
[M+Na-2H]- 511.23135 221.4
[M]+ 490.25613 222.5
[M]- 490.25723 222.5
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

No patent data available for this compound.