CID 56927901

Galnac(4-s)-glca-gal-gal-xyl

Structural Information

Molecular Formula
C31H51NO29S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)CO)O)CO)O)O)O)CO)OS(=O)(=O)O)O
InChI
InChI=1S/C31H51NO29S/c1-6(36)32-11-15(40)21(61-62(49,50)51)9(4-35)55-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-14(39)8(3-34)54-31(20(23)45)58-22-13(38)7(2-33)53-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,27-,28+,29-,30+,31+/m1/s1
InChIKey
ZNBOJJOEYJISSS-JSLCZPDWSA-N
Compound name
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

933.22675 Da
Monoisotopic Mass

-10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.23403 283.1
[M+Na]+ 956.21597 281.3
[M-H]- 932.21947 281.1
[M+NH4]+ 951.26057 283.3
[M+K]+ 972.18991 282.6
[M+H-H2O]+ 916.22401 284.4
[M+HCOO]- 978.22495 284.0
[M+CH3COO]- 992.24060 286.8
[M+Na-2H]- 954.20142 312.9
[M]+ 933.22620 281.8
[M]- 933.22730 281.8
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.