CID 171120468

Lophachinin b

Structural Information

Molecular Formula
C21H30O5
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)OC)OO2
InChI
InChI=1S/C21H30O5/c1-12(2)20-8-9-21(26-25-20)13(11-20)14(23-5)10-15-18(3)7-6-16(19(15,21)4)24-17(18)22/h11-12,14-16H,6-10H2,1-5H3/t14-,15+,16+,18-,19-,20-,21+/m1/s1
InChIKey
OZYHVYRJUCOWTL-IIDSPLMYSA-N
Compound name
(1S,2R,3S,6R,7R,9R,12S)-9-methoxy-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

362.20932 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 175.1
[M+Na]+ 385.19854 176.3
[M-H]- 361.20204 170.9
[M+NH4]+ 380.24314 196.9
[M+K]+ 401.17248 175.8
[M+H-H2O]+ 345.20658 160.5
[M+HCOO]- 407.20752 167.1
[M+CH3COO]- 421.22317 179.8
[M+Na-2H]- 383.18399 185.4
[M]+ 362.20877 179.8
[M]- 362.20987 179.8
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.