CID 153922

Kadsulactone a

Structural Information

Molecular Formula
C30H42O5
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C
InChI
InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1
InChIKey
APOPUTYAPYVYFW-HLNDSBHSSA-N
Compound name
(1S,3S,9S,10R,12S,13S,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

482.30322 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.31050 203.9
[M+Na]+ 505.29244 210.0
[M-H]- 481.29594 213.8
[M+NH4]+ 500.33704 216.8
[M+K]+ 521.26638 210.4
[M+H-H2O]+ 465.30048 198.7
[M+HCOO]- 527.30142 204.3
[M+CH3COO]- 541.31707 210.5
[M+Na-2H]- 503.27789 203.2
[M]+ 482.30267 203.4
[M]- 482.30377 203.4
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

patents stripe