CID 482559

Chembl211684

Structural Information

Molecular Formula
C36H56O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C36H56O6/c1-21-12-17-36(30(40)41)19-18-34(8)23(28(36)22(21)2)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h10,21-22,24-26,28H,11-20H2,1-9H3,(H,38,39)(H,40,41)/t21-,22+,24+,25-,26+,28+,33+,34-,35-,36+/m1/s1
InChIKey
KSXVQSFQASMLRX-KVVGEXSSSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(3-carboxy-3-methylbutanoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

584.4077 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 238.0
[M+Na]+ 607.39692 239.2
[M-H]- 583.40042 236.8
[M+NH4]+ 602.44152 252.8
[M+K]+ 623.37086 236.4
[M+H-H2O]+ 567.40496 231.2
[M+HCOO]- 629.40590 230.2
[M+CH3COO]- 643.42155 260.5
[M+Na-2H]- 605.38237 235.7
[M]+ 584.40715 233.5
[M]- 584.40825 233.5
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.