CID 451864

Lancilactone b

Structural Information

Molecular Formula
C30H38O4
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=C[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C
InChI
InChI=1S/C30H38O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-10,12,17,19,22-23,25H,11,13-16H2,1-6H3/t19-,22+,23+,25-,29+,30-/m0/s1
InChIKey
MDQSFHBMUTXNSK-WJDWYOEMSA-N
Compound name
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4,10-tetraen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.277 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.28428 211.2
[M+Na]+ 485.26622 219.3
[M-H]- 461.26972 222.5
[M+NH4]+ 480.31082 225.2
[M+K]+ 501.24016 215.3
[M+H-H2O]+ 445.27426 207.0
[M+HCOO]- 507.27520 218.9
[M+CH3COO]- 521.29085 218.3
[M+Na-2H]- 483.25167 209.1
[M]+ 462.27645 207.6
[M]- 462.27755 207.6
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.