CID 6445271

Diacetyl-2,16 cucurbitacine (e)

Structural Information

Molecular Formula
C36H48O10
SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)C=C(C(=O)C4(C)C)OC(=O)C)C
InChI
InChI=1S/C36H48O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)42)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)46-21(3)39/h12,14-16,23,25-26,29,43H,13,17-18H2,1-11H3/b15-14+/t23-,25-,26+,29+,33+,34-,35+,36+/m1/s1
InChIKey
QIEJMVVHVJMCHQ-PKSWVVKOSA-N
Compound name
[(8S,9R,10R,13R,14S,16R,17R)-2-acetyloxy-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.32477 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33205 234.8
[M+Na]+ 663.31399 238.3
[M-H]- 639.31749 236.2
[M+NH4]+ 658.35859 247.6
[M+K]+ 679.28793 238.8
[M+H-H2O]+ 623.32203 234.6
[M+HCOO]- 685.32297 234.8
[M+CH3COO]- 699.33862 269.5
[M+Na-2H]- 661.29944 235.9
[M]+ 640.32422 242.1
[M]- 640.32532 242.1
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.