CID 37268

Aethylbenzylketonhelveticosid

Structural Information

Molecular Formula
C39H52O9
SMILES
CCC1(O[C@@H]2C(O[C@H](CC2O1)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)C)CC8=CC=CC=C8
InChI
InChI=1S/C39H52O9/c1-4-38(20-25-8-6-5-7-9-25)47-31-19-33(45-24(2)34(31)48-38)46-27-10-15-36(23-40)29-11-14-35(3)28(26-18-32(41)44-22-26)13-17-39(35,43)30(29)12-16-37(36,42)21-27/h5-9,18,23-24,27-31,33-34,42-43H,4,10-17,19-22H2,1-3H3/t24?,27-,28+,29?,30?,31?,33-,34+,35+,36-,37-,38?,39-/m0/s1
InChIKey
HNPHHQIVLVXXAR-APIROQMQSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2-benzyl-2-ethyl-4-methyl-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

0
Patents

664.36115 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.36843 244.7
[M+Na]+ 687.35037 247.0
[M-H]- 663.35387 256.4
[M+NH4]+ 682.39497 255.2
[M+K]+ 703.32431 246.3
[M+H-H2O]+ 647.35841 237.8
[M+HCOO]- 709.35935 239.9
[M+CH3COO]- 723.37500 247.7
[M+Na-2H]- 685.33582 237.8
[M]+ 664.36060 242.4
[M]- 664.36170 242.4
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.