CID 131752712

B-d-glucopyranuronosyl-(1->3)-a-d-galactopyranuronosyl-(1->2)-a-l-rhamnopyranosyl-(1->4)-[b-d-glucopyranuronosyl-(1->3)]-a-d-galactopyranuronosyl-(1->2)-l-rhamnopyranose

Structural Information

Molecular Formula
C36H54O33
SMILES
CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)
InChIKey
GIFHBZRJNAUTFG-UHFFFAOYSA-N
Compound name
6-[2-carboxy-6-[2-[2-carboxy-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-5-hydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1014.25476 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.2620 298.0
[M+Na]+ 1037.2440 295.4
[M-H]- 1013.2475 298.8
[M+NH4]+ 1032.2886 298.6
[M+K]+ 1053.2179 296.8
[M+H-H2O]+ 997.25202 302.4
[M+HCOO]- 1059.2530 299.0
[M+CH3COO]- 1073.2686 301.3
[M+Na-2H]- 1035.2294 329.6
[M]+ 1014.2542 295.4
[M]- 1014.2553 295.4
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.