CID 171119977

Cucurbitacin c6

Structural Information

Molecular Formula
C32H48O8
SMILES
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C)O)O
InChI
InChI=1S/C32H48O8/c1-18(33)40-26(2,3)13-12-23(36)30(8,38)25-19(34)15-28(6)20-11-14-32-21(9-10-22(35)27(32,4)5)31(20,17-39-32)24(37)16-29(25,28)7/h11,14,19-22,25,34-35,38H,9-10,12-13,15-17H2,1-8H3/t19-,20+,21+,22+,25+,28+,29-,30+,31-,32-/m1/s1
InChIKey
MFMXRVNIDXBHHV-DSZIFTQBSA-N
Compound name
[(6R)-6-[(1R,4S,5S,7R,8R,9R,12R,13S,16S)-7,16-dihydroxy-5,9,17,17-tetramethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3349 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 227.2
[M+Na]+ 583.32412 230.4
[M-H]- 559.32762 228.7
[M+NH4]+ 578.36872 244.5
[M+K]+ 599.29806 228.9
[M+H-H2O]+ 543.33216 226.8
[M+HCOO]- 605.33310 224.2
[M+CH3COO]- 619.34875 250.0
[M+Na-2H]- 581.30957 229.6
[M]+ 560.33435 229.3
[M]- 560.33545 229.3
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.