CID 131751932

Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester

Structural Information

Molecular Formula
C67H104O33
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC(=O)C)O)O)O
InChI
InChI=1S/C67H104O33/c1-24-36(73)39(76)45(82)56(89-24)98-52-49(92-27(4)70)26(3)91-60(53(52)99-57-47(84)43(80)48(25(2)90-57)95-55-44(81)37(74)30(71)22-88-55)100-61(87)67-18-17-62(5,6)19-29(67)28-11-12-33-63(7)15-14-35(64(8,23-69)32(63)13-16-65(33,9)66(28,10)20-34(67)72)94-59-51(42(79)41(78)50(96-59)54(85)86)97-58-46(83)40(77)38(75)31(21-68)93-58/h11,23-26,29-53,55-60,68,71-84H,12-22H2,1-10H3,(H,85,86)
InChIKey
NCECUVMWTCHHHY-UHFFFAOYSA-N
Compound name
6-[[8a-[5-acetyloxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1436.646 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1437.653276 379.5
[M+Na]+ 1459.635218 382.2
[M-H]- 1435.638724 380.6
[M+NH4]+ 1454.679823 380.8
[M+K]+ 1475.609158 372.0
[M+H-H2O]+ 1419.643260 381.9
[M+HCOO]- 1481.644201 379.5
[M+CH3COO]- 1495.659851 379.7
[M+Na-2H]- 1457.620666 408.3
[M]+ 1436.64545142 381.7
[M]- 1436.64654858 381.7
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

No patent data available for this compound.