CID 494493

Trunculin b

Structural Information

Molecular Formula
C24H38O5
SMILES
CC1=CC2CC3(C(CC(O3)C4(CCC(OO4)C(C)C(=O)O)C)C(C2CC1)(C)C)C
InChI
InChI=1S/C24H38O5/c1-14-7-8-17-16(11-14)13-24(6)19(22(17,3)4)12-20(27-24)23(5)10-9-18(28-29-23)15(2)21(25)26/h11,15-20H,7-10,12-13H2,1-6H3,(H,25,26)
InChIKey
HVANTBKYRQAYSD-UHFFFAOYSA-N
Compound name
2-[6-(4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl)-6-methyldioxan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

406.2719 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 197.8
[M+Na]+ 429.26112 201.7
[M-H]- 405.26462 204.7
[M+NH4]+ 424.30572 213.4
[M+K]+ 445.23506 202.0
[M+H-H2O]+ 389.26916 192.8
[M+HCOO]- 451.27010 201.7
[M+CH3COO]- 465.28575 225.3
[M+Na-2H]- 427.24657 196.4
[M]+ 406.27135 195.8
[M]- 406.27245 195.8
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

patents stripe