CID 6445270

Diacetyl-2,16 cucurbitacine (i)

Structural Information

Molecular Formula
C34H46O9
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)O)O)C)C)C=C(C(=O)C4(C)C)OC(=O)C)C
InChI
InChI=1S/C34H46O9/c1-18(35)42-22-15-21-20(30(5,6)28(22)39)11-12-24-31(7)16-23(43-19(2)36)27(32(31,8)17-26(38)33(21,24)9)34(10,41)25(37)13-14-29(3,4)40/h11,13-15,21,23-24,27,40-41H,12,16-17H2,1-10H3/b14-13+/t21-,23-,24+,27+,31+,32-,33+,34+/m1/s1
InChIKey
ZOAMDCABMCQPSO-GDJGQKLVSA-N
Compound name
[(8S,9R,10R,13R,14S,16R,17R)-2-acetyloxy-17-[(E,2R)-2,6-dihydroxy-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

1
Patents

598.3142 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.32148 230.2
[M+Na]+ 621.30342 234.6
[M-H]- 597.30692 230.9
[M+NH4]+ 616.34802 244.4
[M+K]+ 637.27736 233.5
[M+H-H2O]+ 581.31146 229.8
[M+HCOO]- 643.31240 230.0
[M+CH3COO]- 657.32805 260.6
[M+Na-2H]- 619.28887 231.6
[M]+ 598.31365 235.1
[M]- 598.31475 235.1
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

patents stripe