CID 129908251

16, 25-o-diacetyl-cucurbitane f

Structural Information

Molecular Formula
C34H50O9
SMILES
CC(=O)O[C@@H]1C[C@]2(C3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2(C1C(C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)C[C@@H]([C@H](C4(C)C)O)O)C
InChI
InChI=1S/C34H50O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,13-14,21-24,27-28,37,40-41H,12,15-17H2,1-10H3/b14-13+/t21-,22+,23-,24?,27?,28-,31+,32-,33+,34?/m1/s1
InChIKey
FQLRNWNAMWVQJN-WGRGHBPNSA-N
Compound name
[(2S,3S,9R,10R,13R,14S,16R)-17-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.34546 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35274 233.7
[M+Na]+ 625.33468 236.6
[M-H]- 601.33818 232.5
[M+NH4]+ 620.37928 247.1
[M+K]+ 641.30862 235.5
[M+H-H2O]+ 585.34272 234.0
[M+HCOO]- 647.34366 230.3
[M+CH3COO]- 661.35931 259.9
[M+Na-2H]- 623.32013 233.9
[M]+ 602.34491 236.3
[M]- 602.34601 236.3
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.