CID 12442765

Senegenic acid

Structural Information

Molecular Formula
C29H44O6
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI
InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1
InChIKey
VZRKWGPIZJDNHC-LUNVCWBOSA-N
Compound name
(2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

241
Patents

488.31378 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 218.3
[M+Na]+ 511.30300 221.9
[M-H]- 487.30650 216.3
[M+NH4]+ 506.34760 236.0
[M+K]+ 527.27694 217.4
[M+H-H2O]+ 471.31104 211.4
[M+HCOO]- 533.31198 212.3
[M+CH3COO]- 547.32763 237.7
[M+Na-2H]- 509.28845 217.1
[M]+ 488.31323 210.4
[M]- 488.31433 210.4
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.