CID 37267

Acetophenonhelveticosol

Structural Information

Molecular Formula
C37H50O9
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)CO)OC(O2)(C)C8=CC=CC=C8
InChI
InChI=1S/C37H50O9/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/h4-8,17,22,25-29,31-32,38,40-41H,9-16,18-21H2,1-3H3/t22?,25-,26+,27?,28?,29?,31-,32+,33+,34?,35-,36-,37-/m0/s1
InChIKey
QNBADHCGFQKPKR-OMFYFAIKSA-N
Compound name
3-[(3S,5S,10R,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-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

638.34546 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35274 239.1
[M+Na]+ 661.33468 243.6
[M+NH4]+ 656.37928 250.6
[M+K]+ 677.30862 237.0
[M-H]- 637.33818 247.4
[M+Na-2H]- 659.32013 239.3
[M]+ 638.34491 242.5
[M]- 638.34601 242.5
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