CID 11828073

[(1s,2r,5s,7s,9r,10s,11s,12s,13s,15r,16r,17s,18s)-18-acetyloxy-5,10,17-trihydroxy-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
C34H54O8
SMILES
C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2[C@@H]([C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)OC(=O)C)O)C)OC(=O)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C
InChI
InChI=1S/C34H54O8/c1-15(2)17(4)31(7)14-22(31)16(3)21-12-23(40-18(5)35)25-24-26(28(41-19(6)36)29(39)33(21,25)9)32(8)11-10-20(37)13-34(32)30(42-34)27(24)38/h15-17,20-30,37-39H,10-14H2,1-9H3/t16-,17+,20-,21+,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
KXIMHPWXMXCLCG-OZSJZICBSA-N
Compound name
[(1S,2R,5S,7S,9R,10S,11S,12S,13S,15R,16R,17S,18S)-18-acetyloxy-5,10,17-trihydroxy-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

590.3819 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.38918 220.6
[M+Na]+ 613.37112 221.9
[M-H]- 589.37462 223.6
[M+NH4]+ 608.41572 223.1
[M+K]+ 629.34506 224.0
[M+H-H2O]+ 573.37916 222.9
[M+HCOO]- 635.38010 211.6
[M+CH3COO]- 649.39575 260.7
[M+Na-2H]- 611.35657 213.7
[M]+ 590.38135 227.9
[M]- 590.38245 227.9
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.