CID 14658049

Chebi:182612

Structural Information

Molecular Formula
C36H58O11
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
InChI
InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3
InChIKey
CMZFNIMQBCBHEX-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-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
4
Annotation Hits

6
References

864
Patents

666.3979 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40518 254.2
[M+Na]+ 689.38712 257.9
[M-H]- 665.39062 249.0
[M+NH4]+ 684.43172 254.3
[M+K]+ 705.36106 246.6
[M+H-H2O]+ 649.39516 242.9
[M+HCOO]- 711.39610 256.1
[M+CH3COO]- 725.41175 259.7
[M+Na-2H]- 687.37257 275.9
[M]+ 666.39735 257.7
[M]- 666.39845 257.7
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.