CID 11966248

Lambda-carratetraose

Structural Information

Molecular Formula
C24H42O39S6
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3OS(=O)(=O)O)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)OS(=O)(=O)O)O)COS(=O)(=O)O)CO)O)COS(=O)(=O)O)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1
InChIKey
CFLYIPGVTFOQCI-SQESNNFJSA-N
Compound name
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-4,6-dihydroxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

1145.9628 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.9701 263.9
[M+Na]+ 1168.9520 268.6
[M+NH4]+ 1163.9966 266.7
[M+K]+ 1184.9260 271.4
[M-H]- 1144.9555 261.9
[M+Na-2H]- 1166.9375 292.4
[M]+ 1145.9623 265.3
[M]- 1145.9633 265.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe