CID 5281323

Cucurbitacin q

Structural Information

Molecular Formula
C32H48O8
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@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O
InChI
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
InChIKey
LMJMTWXDWFWZHV-CWJYERATSA-N
Compound name
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2R,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

112
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 228.5
[M+Na]+ 583.32412 232.2
[M-H]- 559.32762 226.5
[M+NH4]+ 578.36872 243.2
[M+K]+ 599.29806 229.6
[M+H-H2O]+ 543.33216 228.5
[M+HCOO]- 605.33310 224.9
[M+CH3COO]- 619.34875 250.7
[M+Na-2H]- 581.30957 229.0
[M]+ 560.33435 228.6
[M]- 560.33545 228.6
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

patents stripe