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]+ 363.216596 175.1
[M+Na]+ 385.198538 176.3
[M-H]- 361.202044 170.9
[M+NH4]+ 380.243143 196.9
[M+K]+ 401.172478 175.8
[M+H-H2O]+ 345.206580 160.5
[M+HCOO]- 407.207521 167.1
[M+CH3COO]- 421.223171 179.8
[M+Na-2H]- 383.183986 185.4
[M]+ 362.20877142 179.8
[M]- 362.20986858 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.