CID 171120467

Lophachinin a

Structural Information

Molecular Formula
C20H28O5
SMILES
CC(C)[C@@]12CC[C@@]3(C(=C1)[C@@H](C[C@@H]4[C@@]3([C@@H]5CC[C@]4(C(=O)O5)C)C)O)OO2
InChI
InChI=1S/C20H28O5/c1-11(2)19-7-8-20(25-24-19)12(10-19)13(21)9-14-17(3)6-5-15(18(14,20)4)23-16(17)22/h10-11,13-15,21H,5-9H2,1-4H3/t13-,14+,15+,17-,18-,19-,20+/m1/s1
InChIKey
BTGIXAFEEBRKKR-IVJAHPGJSA-N
Compound name
(1S,2R,3S,6R,7R,9R,12S)-9-hydroxy-2,6-dimethyl-12-propan-2-yl-4,13,14-trioxapentacyclo[10.2.2.23,6.01,10.02,7]octadec-10-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19366 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 172.5
[M+Na]+ 371.18288 173.9
[M-H]- 347.18638 167.3
[M+NH4]+ 366.22748 194.3
[M+K]+ 387.15682 173.0
[M+H-H2O]+ 331.19092 158.6
[M+HCOO]- 393.19186 163.5
[M+CH3COO]- 407.20751 177.1
[M+Na-2H]- 369.16833 183.1
[M]+ 348.19311 175.8
[M]- 348.19421 175.8
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

No patent data available for this compound.