CID 132278

Esculentagenin

Structural Information

Molecular Formula
C31H46O8
SMILES
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,18,20-23,32,34-35H,7-12,14-16H2,1-6H3,(H,36,37)/t18-,20+,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1
InChIKey
UDGHUYMQCJZOHS-BUPAAZKASA-N
Compound name
(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.3193 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.32658 225.9
[M+Na]+ 569.30852 230.6
[M-H]- 545.31202 224.0
[M+NH4]+ 564.35312 243.2
[M+K]+ 585.28246 227.8
[M+H-H2O]+ 529.31656 219.8
[M+HCOO]- 591.31750 219.7
[M+CH3COO]- 605.33315 247.7
[M+Na-2H]- 567.29397 226.5
[M]+ 546.31875 222.5
[M]- 546.31985 222.5
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.