CID 73814006

(3,4,5-trihydroxyoxan-2-yl) 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C35H56O10
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1)C)C(=O)OC6C(C(C(CO6)O)O)O)C
InChI
InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3
InChIKey
LHEBDLOFQQYJHH-UHFFFAOYSA-N
Compound name
(3,4,5-trihydroxyoxan-2-yl) 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.3873 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.39458 250.8
[M+Na]+ 659.37652 254.5
[M-H]- 635.38002 245.7
[M+NH4]+ 654.42112 251.0
[M+K]+ 675.35046 243.2
[M+H-H2O]+ 619.38456 242.9
[M+HCOO]- 681.38550 252.8
[M+CH3COO]- 695.40115 261.9
[M+Na-2H]- 657.36197 272.0
[M]+ 636.38675 254.7
[M]- 636.38785 254.7
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.