CID 6481429

[hydroxy-(methoxycarbonyloxymethyl)-tetramethyl-dioxo-[?]yl] dodecanoate

Structural Information

Molecular Formula
C35H50O10
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@H]5[C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)OC)O)OC(=O)O5)C)C
InChI
InChI=1S/C35H50O10/c1-7-8-9-10-11-12-13-14-15-16-25(36)44-34-19-22(3)33-18-21(2)29-35(33,45-31(40)43-29)27(37)23(20-42-30(39)41-6)17-24(28(33)38)26(34)32(34,4)5/h17-18,22,24,26-27,29,37H,7-16,19-20H2,1-6H3/t22-,24+,26-,27-,29+,33+,34+,35+/m1/s1
InChIKey
PFYPHBGOZCLYJR-VIZTXNBNSA-N
Compound name
[(1S,4S,8S,9R,12S,13R,15S,17R)-9-hydroxy-10-(methoxycarbonyloxymethyl)-3,14,14,17-tetramethyl-6,18-dioxo-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-15-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3404 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34768 230.4
[M+Na]+ 653.32962 236.2
[M-H]- 629.33312 237.8
[M+NH4]+ 648.37422 237.9
[M+K]+ 669.30356 233.8
[M+H-H2O]+ 613.33766 230.1
[M+HCOO]- 675.33860 233.4
[M+CH3COO]- 689.35425 259.9
[M+Na-2H]- 651.31507 228.5
[M]+ 630.33985 240.5
[M]- 630.34095 240.5
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.