CID 102494045

3-hydroxystanozolol glucuronide

Structural Information

Molecular Formula
C27H40N2O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C
InChI
InChI=1S/C27H40N2O8/c1-25-11-14-17(28-29-22(14)37-24-20(32)18(30)19(31)21(36-24)23(33)34)10-12(25)4-5-13-15(25)6-8-26(2)16(13)7-9-27(26,3)35/h12-13,15-16,18-21,24,30-32,35H,4-11H2,1-3H3,(H,28,29)(H,33,34)/t12-,13+,15-,16-,18-,19-,20+,21-,24-,25-,26-,27-/m0/s1
InChIKey
MKNGATFAUPNAHP-XUSLDBASSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-5-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.27844 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.28572 220.9
[M+Na]+ 543.26766 224.2
[M+NH4]+ 538.31226 228.4
[M+K]+ 559.24160 221.0
[M-H]- 519.27116 220.2
[M+Na-2H]- 541.25311 216.5
[M]+ 520.27789 220.9
[M]- 520.27899 220.9
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.