CID 496243

Nsc682990

Structural Information

Molecular Formula
C32H42O8
SMILES
CC1=C(C(=O)OC(C1)C(COC(=O)C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)COC(=O)C
InChI
InChI=1S/C32H42O8/c1-17-13-26(39-29(36)21(17)15-37-18(2)33)22(16-38-19(3)34)24-9-8-23-20-14-28-32(40-28)11-6-7-27(35)31(32,5)25(20)10-12-30(23,24)4/h6-7,20,22-26,28H,8-16H2,1-5H3
InChIKey
GYBJOJPNTGACJD-UHFFFAOYSA-N
Compound name
[2-[2-acetyloxy-1-(2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.28796 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.29524 226.0
[M+Na]+ 577.27718 229.9
[M-H]- 553.28068 234.4
[M+NH4]+ 572.32178 233.6
[M+K]+ 593.25112 230.4
[M+H-H2O]+ 537.28522 220.5
[M+HCOO]- 599.28616 225.5
[M+CH3COO]- 613.30181 255.6
[M+Na-2H]- 575.26263 222.3
[M]+ 554.28741 231.2
[M]- 554.28851 231.2
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.