CID 218124

Anisaldehydhelveticosol [german]

Structural Information

Molecular Formula
C37H50O10
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)C8=CC=C(C=C8)OC
InChI
InChI=1S/C37H50O10/c1-21-32-29(46-33(47-32)22-4-6-24(42-3)7-5-22)17-31(44-21)45-25-8-13-35(20-38)27-9-12-34(2)26(23-16-30(39)43-19-23)11-15-37(34,41)28(27)10-14-36(35,40)18-25/h4-7,16,21,25-29,31-33,38,40-41H,8-15,17-20H2,1-3H3
InChIKey
AXNUWHJUULNIRA-UHFFFAOYSA-N
Compound name
3-[5,14-dihydroxy-10-(hydroxymethyl)-3-[[2-(4-methoxyphenyl)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-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

0
Patents

654.3404 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.34768 241.3
[M+Na]+ 677.32962 242.8
[M-H]- 653.33312 252.5
[M+NH4]+ 672.37422 250.0
[M+K]+ 693.30356 243.3
[M+H-H2O]+ 637.33766 236.2
[M+HCOO]- 699.33860 235.6
[M+CH3COO]- 713.35425 244.3
[M+Na-2H]- 675.31507 234.4
[M]+ 654.33985 239.1
[M]- 654.34095 239.1
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.