CID 53248694

Calcitriol 25-o-(beta-d-glucuronide)

Structural Information

Molecular Formula
C33H52O9
SMILES
C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26+,27+,28-,29+,31+,33-/m1/s1
InChIKey
UBEXJJQDSPZXNL-BHNPUNFPSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

592.36115 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.36843 242.3
[M+Na]+ 615.35037 238.7
[M-H]- 591.35387 241.8
[M+NH4]+ 610.39497 244.3
[M+K]+ 631.32431 235.9
[M+H-H2O]+ 575.35841 238.3
[M+HCOO]- 637.35935 235.7
[M+CH3COO]- 651.37500 254.1
[M+Na-2H]- 613.33582 230.7
[M]+ 592.36060 233.7
[M]- 592.36170 233.7
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