CID 171119978

Cucurbitacin c7

Structural Information

Molecular Formula
C32H46O8
SMILES
CC(=O)OC(C)(C)/C=C/C(=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/C32H46O8/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,9-10,15-17H2,1-8H3/b13-12+/t19-,20+,21+,22+,25+,28+,29-,30+,31-,32-/m1/s1
InChIKey
CRSGRBLTDYTSEN-GRMLNWAXSA-N
Compound name
[(E,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-oxohept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.3193 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.32658 226.2
[M+Na]+ 581.30852 229.8
[M-H]- 557.31202 227.9
[M+NH4]+ 576.35312 243.6
[M+K]+ 597.28246 227.8
[M+H-H2O]+ 541.31656 226.0
[M+HCOO]- 603.31750 223.5
[M+CH3COO]- 617.33315 248.9
[M+Na-2H]- 579.29397 228.7
[M]+ 558.31875 227.6
[M]- 558.31985 227.6
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.