CID 34311

Acetophenonhelveticosid

Structural Information

Molecular Formula
C37H48O9
SMILES
CC1[C@@H]2C(C[C@@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(C)C8=CC=CC=C8
InChI
InChI=1S/C37H48O9/c1-22-32-29(45-34(3,46-32)24-7-5-4-6-8-24)18-31(43-22)44-25-9-14-35(21-38)27-10-13-33(2)26(23-17-30(39)42-20-23)12-16-37(33,41)28(27)11-15-36(35,40)19-25/h4-8,17,21-22,25-29,31-32,40-41H,9-16,18-20H2,1-3H3/t22?,25-,26+,27?,28?,29?,31-,32+,33+,34?,35-,36-,37-/m0/s1
InChIKey
PVAIXHBTRMCOBL-OMFYFAIKSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

636.32983 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.33711 237.6
[M+Na]+ 659.31905 240.8
[M-H]- 635.32255 249.8
[M+NH4]+ 654.36365 249.2
[M+K]+ 675.29299 240.3
[M+H-H2O]+ 619.32709 231.0
[M+HCOO]- 681.32803 233.5
[M+CH3COO]- 695.34368 241.5
[M+Na-2H]- 657.30450 231.6
[M]+ 636.32928 234.9
[M]- 636.33038 234.9
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