CID 129901933

Chembl4474628

Structural Information

Molecular Formula
C32H42O6
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C)OC(=O)C
InChI
InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)25-17-27(36-20(3)33)32(7)24-11-10-23-21(9-13-28(34)38-30(23,4)5)16-22(24)14-15-31(25,32)6/h8-9,13,16,19,23,25-27H,10-12,14-15,17H2,1-7H3/t19-,23+,25+,26-,27+,31+,32+/m0/s1
InChIKey
BKBKEBSSMOWKJE-LPVBNXFNSA-N
Compound name
[(9R,13R,14R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.29816 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.30544 220.8
[M+Na]+ 545.28738 227.6
[M-H]- 521.29088 231.6
[M+NH4]+ 540.33198 232.8
[M+K]+ 561.26132 225.6
[M+H-H2O]+ 505.29542 217.1
[M+HCOO]- 567.29636 226.3
[M+CH3COO]- 581.31201 226.8
[M+Na-2H]- 543.27283 217.0
[M]+ 522.29761 218.3
[M]- 522.29871 218.3
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

No patent data available for this compound.