CID 71306344

17alpha-(n-acetyl-alpha-d-glucosaminyl)estradiol 3-glucuronoside

Structural Information

Molecular Formula
C32H45NO13
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O
InChI
InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1
InChIKey
BHYDXVJSMVVTCR-JHZMAZKOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

651.28906 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.29634 249.3
[M+Na]+ 674.27828 250.4
[M-H]- 650.28178 244.6
[M+NH4]+ 669.32288 249.7
[M+K]+ 690.25222 251.9
[M+H-H2O]+ 634.28632 238.4
[M+HCOO]- 696.28726 251.4
[M+CH3COO]- 710.30291 255.1
[M+Na-2H]- 672.26373 270.3
[M]+ 651.28851 256.8
[M]- 651.28961 256.8
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.