CID 10864762

[(1s,2s,3s,5s,7s,9r,11s,12s,13s,15r,16r,18r)-18-acetyloxy-3,5-dihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate

Structural Information

Molecular Formula
C34H54O7
SMILES
C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3([C@H](C[C@@H](C5)O)O)C)O4)OC(=O)C)C)OC(=O)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C
InChI
InChI=1S/C34H54O7/c1-16(2)18(4)31(7)14-24(31)17(3)23-12-25(39-19(5)35)29-22-11-28-34(41-28)13-21(37)10-27(38)33(34,9)30(22)26(40-20(6)36)15-32(23,29)8/h16-18,21-30,37-38H,10-15H2,1-9H3/t17-,18+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
ZHIDDULYDZTYFV-MWHCYHMZSA-N
Compound name
[(1S,2S,3S,5S,7S,9R,11S,12S,13S,15R,16R,18R)-18-acetyloxy-3,5-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.38696 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.39424 220.6
[M+Na]+ 597.37618 221.8
[M-H]- 573.37968 224.5
[M+NH4]+ 592.42078 224.0
[M+K]+ 613.35012 223.9
[M+H-H2O]+ 557.38422 221.8
[M+HCOO]- 619.38516 212.9
[M+CH3COO]- 633.40081 259.1
[M+Na-2H]- 595.36163 213.5
[M]+ 574.38641 227.2
[M]- 574.38751 227.2
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.