CID 71750920

6b-naltrexol 3-o-b-d-glucuronide

Structural Information

Molecular Formula
C26H33NO10
SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O
InChI
InChI=1S/C26H33NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,13,15,17-19,21-22,24,28-31,34H,1-2,5-10H2,(H,32,33)/t13-,15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1
InChIKey
MZOUDXNTQKTCTC-TXYMGXTCSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.21045 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.21773 207.3
[M+Na]+ 542.19967 210.5
[M-H]- 518.20317 209.7
[M+NH4]+ 537.24427 209.9
[M+K]+ 558.17361 209.6
[M+H-H2O]+ 502.20771 201.6
[M+HCOO]- 564.20865 200.1
[M+CH3COO]- 578.22430 210.5
[M+Na-2H]- 540.18512 206.5
[M]+ 519.20990 208.8
[M]- 519.21100 208.8
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.