CID 489515

Chembl104504

Structural Information

Molecular Formula
C36H58O6
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)(C)C)C(=O)O
InChI
InChI=1S/C36H58O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h22-26H,10-21H2,1-9H3,(H,38,39)(H,40,41)/t22-,23+,24+,25-,26+,33+,34-,35-,36+/m1/s1
InChIKey
VDGQBEZPWVNGEV-AFLQIOABSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-(3-carboxy-3-methylbutanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.42334 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.43062 237.8
[M+Na]+ 609.41256 238.9
[M-H]- 585.41606 236.1
[M+NH4]+ 604.45716 254.2
[M+K]+ 625.38650 236.3
[M+H-H2O]+ 569.42060 231.1
[M+HCOO]- 631.42154 228.8
[M+CH3COO]- 645.43719 258.9
[M+Na-2H]- 607.39801 236.5
[M]+ 586.42279 232.5
[M]- 586.42389 232.5
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.