CID 139587074

Quiannulatate

Structural Information

Molecular Formula
C25H38O2
SMILES
C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C4[C@@H]3C[C@@H]5[C@@H](CC[C@]5(C4)C(=O)O)C(C)C)C)C
InChI
InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1
InChIKey
XXBPHKHKRDOYCF-JSCOTLTNSA-N
Compound name
(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.28717 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.29445 191.6
[M+Na]+ 393.27639 196.0
[M+NH4]+ 388.32099 204.6
[M+K]+ 409.25033 192.3
[M-H]- 369.27989 192.6
[M+Na-2H]- 391.26184 191.2
[M]+ 370.28662 192.7
[M]- 370.28772 192.7
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.