CID 54758650

Neo-lambda-carratetraose

Structural Information

Molecular Formula
C24H42O39S6
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)COS(=O)(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C24H42O39S6/c25-1-5-10(28)15(19(21(32)53-5)62-68(45,46)47)58-23-18(61-67(42,43)44)13(31)14(8(56-23)4-52-65(36,37)38)57-24-20(63-69(48,49)50)16(11(29)6(2-26)54-24)59-22-17(60-66(39,40)41)12(30)9(27)7(55-22)3-51-64(33,34)35/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
SYQAURQZRLJKJT-JYOYXRFGSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.