CID 6451117

Methyl (e)-7-acetyloxy-11-[(2r,4s,6r)-2-[(e)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-enyl]-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

Structural Information

Molecular Formula
C53H88O15
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(=C/CCC(C)CC(=O)OC)/C)O)C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)C
InChI
InChI=1S/C53H88O15/c1-16-41(55)30-63-42(21-20-37(10)52(60)62-15)39(12)51(64-40(13)54)44(65-47(57)22-31(2)3)27-38(11)50(66-48(58)23-32(4)5)45-25-35(8)29-53(68-45)28-34(7)24-43(67-53)49(59)36(9)19-17-18-33(6)26-46(56)61-14/h19-20,31-35,38-39,42-45,49-51,59H,16-18,21-30H2,1-15H3/b36-19+,37-20+/t33?,34-,35?,38?,39?,42?,43+,44?,45?,49?,50?,51?,53+/m0/s1
InChIKey
QGBBOZXSQTVDPO-KUCZHDBWSA-N
Compound name
methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-[(E)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-enyl]-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

964.6123 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.61958 311.3
[M+Na]+ 987.60152 323.6
[M-H]- 963.60502 328.0
[M+NH4]+ 982.64612 346.3
[M+K]+ 1003.5755 332.6
[M+H-H2O]+ 947.60956 325.2
[M+HCOO]- 1009.6105 294.3
[M+CH3COO]- 1023.6262 326.0
[M+Na-2H]- 985.58697 324.1
[M]+ 964.61175 323.6
[M]- 964.61285 323.6
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.