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 223.1
[M+Na]+ 543.26766 226.1
[M-H]- 519.27116 221.8
[M+NH4]+ 538.31226 234.2
[M+K]+ 559.24160 222.2
[M+H-H2O]+ 503.27570 217.9
[M+HCOO]- 565.27664 215.8
[M+CH3COO]- 579.29229 225.6
[M+Na-2H]- 541.25311 217.8
[M]+ 520.27789 216.5
[M]- 520.27899 216.5
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.