CID 171119972

Cucurbitacin c1

Structural Information

Molecular Formula
C30H44O6
SMILES
CC(=C[C@@H]1C(=O)[C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)CO)C)C)(C)O)C
InChI
InChI=1S/C30H44O6/c1-16(2)12-19-25(34)29(7,35)24-20(36-19)13-27(5)21-10-8-17-18(9-11-22(32)26(17,3)4)30(21,15-31)23(33)14-28(24,27)6/h8,12,18-22,24,31-32,35H,9-11,13-15H2,1-7H3/t18-,19-,20-,21+,22+,24+,27+,28-,29-,30+/m1/s1
InChIKey
DFBXMDXZGYXZHH-UTIVBFLSSA-N
Compound name
(1S,2S,4R,6R,8R,9R,10R,13R,14R,17S)-8,17-dihydroxy-13-(hydroxymethyl)-2,8,10,18,18-pentamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31378 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 216.0
[M+Na]+ 523.30300 222.9
[M-H]- 499.30650 217.3
[M+NH4]+ 518.34760 235.4
[M+K]+ 539.27694 217.7
[M+H-H2O]+ 483.31104 211.3
[M+HCOO]- 545.31198 213.8
[M+CH3COO]- 559.32763 242.5
[M+Na-2H]- 521.28845 214.6
[M]+ 500.31323 213.5
[M]- 500.31433 213.5
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.