CID 131751723

Pithecelloside

Structural Information

Molecular Formula
C56H88O20
SMILES
C/C(=C\CCC(C)(C=C)O)/C(=O)OC1CC2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C(=O)O
InChI
InChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+
InChIKey
YUSORMABKYDIFX-UVHMKAGCSA-N
Compound name
10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1080.5869 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.5942 328.9
[M+Na]+ 1103.5761 330.0
[M-H]- 1079.5796 326.5
[M+NH4]+ 1098.6207 328.8
[M+K]+ 1119.5501 318.5
[M+H-H2O]+ 1063.5842 321.1
[M+HCOO]- 1125.5851 328.9
[M+CH3COO]- 1139.6008 330.7
[M+Na-2H]- 1101.5616 354.5
[M]+ 1080.5864 333.1
[M]- 1080.5874 333.1
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