CID 6477167

Methyl (e)-7-acetoxy-11-[(6r,8s,10r)-10-(1-hydroxy-2-oxo-propyl)-2,8-dimethyl-5,11-dioxaspiro[5.5]undecan-4-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate

Structural Information

Molecular Formula
C45H74O14
SMILES
CCC(=O)COC(C/C=C(\C)/C(=O)OC)C(C)C(C(CC(C)C(C1CC(C[C@]2(O1)C[C@H](C[C@@H](O2)C(C(=O)C)O)C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)C
InChI
InChI=1S/C45H74O14/c1-14-34(48)24-54-35(16-15-29(8)44(52)53-13)31(10)43(55-33(12)47)37(56-39(49)17-25(2)3)21-30(9)42(57-40(50)18-26(4)5)38-20-28(7)23-45(59-38)22-27(6)19-36(58-45)41(51)32(11)46/h15,25-28,30-31,35-38,41-43,51H,14,16-24H2,1-13H3/b29-15+/t27-,28?,30?,31?,35?,36+,37?,38?,41?,42?,43?,45+/m0/s1
InChIKey
NZTRWPAUTAXCNH-SMPFDBTDSA-N
Compound name
methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.5079 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.51518 285.0
[M+Na]+ 861.49712 297.9
[M-H]- 837.50062 301.0
[M+NH4]+ 856.54172 316.7
[M+K]+ 877.47106 303.4
[M+H-H2O]+ 821.50516 298.8
[M+HCOO]- 883.50610 275.1
[M+CH3COO]- 897.52175 306.8
[M+Na-2H]- 859.48257 276.5
[M]+ 838.50735 294.1
[M]- 838.50845 294.1
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.