CID 146682258

Asperterpenoid b

Structural Information

Molecular Formula
C25H36O4
SMILES
CC(C)[C@H]1CC[C@@]2([C@@H]1[C@@H]3[C@H]4C[C@]4([C@@H]5CCC(=C5C[C@]3(CC2)C(=O)O)C(=O)O)C)C
InChI
InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
InChIKey
VHYIXEUPLWPJOV-JZHZUCQKSA-N
Compound name
(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 187.7
[M+Na]+ 423.25057 193.5
[M+NH4]+ 418.29517 198.6
[M+K]+ 439.22451 190.2
[M-H]- 399.25407 194.0
[M+Na-2H]- 421.23602 190.1
[M]+ 400.26080 191.6
[M]- 400.26190 191.6
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.