CID 6444410

Brn 3190816

Structural Information

Molecular Formula
C34H48O9
SMILES
CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]4([C@]3(C[C@@H]([C@@H]4[C@](C)(C(=O)/C=C/C(C)(C)O)O)OC(=O)C)C)C)C)C(C1=O)(C)C
InChI
InChI=1S/C34H48O9/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/h11,13-14,21-24,27,40-41H,12,15-17H2,1-10H3/b14-13+/t21-,22+,23+,24+,27+,31+,32-,33+,34+/m1/s1
InChIKey
LBTYUHBOOBONKC-YHCBCLHRSA-N
Compound name
[(2S,8S,9R,10R,13R,14S,16S,17R)-16-acetyloxy-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.32983 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.33711 230.5
[M+Na]+ 623.31905 234.0
[M-H]- 599.32255 230.6
[M+NH4]+ 618.36365 244.5
[M+K]+ 639.29299 233.0
[M+H-H2O]+ 583.32709 230.4
[M+HCOO]- 645.32803 228.8
[M+CH3COO]- 659.34368 261.0
[M+Na-2H]- 621.30450 231.2
[M]+ 600.32928 234.0
[M]- 600.33038 234.0
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.