CID 131751576

Azii

Structural Information

Molecular Formula
C54H82O23
SMILES
CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
InChI
InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69)
InChIKey
XIOUCIKZATWNIJ-UHFFFAOYSA-N
Compound name
5-[6-carboxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

1098.5247 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.5320 320.2
[M+Na]+ 1121.5139 316.4
[M+NH4]+ 1116.5585 319.0
[M+K]+ 1137.4879 324.8
[M-H]- 1097.5174 314.1
[M+Na-2H]- 1119.4994 340.2
[M]+ 1098.5242 318.2
[M]- 1098.5252 318.2
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