CID 173519

Thc-11-oic acid glucuronide

Structural Information

Molecular Formula
C27H36O10
SMILES
CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33)/t15-,16-,20+,21+,22-,23+,26+/m1/s1
InChIKey
UWXZAZRSQQLWKH-XUEDFLTMSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

520.23083 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.23811 222.0
[M+Na]+ 543.22005 229.2
[M+NH4]+ 538.26465 225.3
[M+K]+ 559.19399 225.8
[M-H]- 519.22355 223.6
[M+Na-2H]- 541.20550 218.6
[M]+ 520.23028 223.1
[M]- 520.23138 223.1
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