CID 14658049

[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

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

5
References

496
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

literature stripe

Patent stripe

patents stripe