CID 91809648

Anisaldehydhelveticosid

Structural Information

Molecular Formula
C37H48O10
SMILES
CC1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)C8=CC=C(C=C8)OC
InChI
InChI=1S/C37H48O10/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/h4-7,16,20-21,25-29,31-33,40-41H,8-15,17-19H2,1-3H3/t21?,25-,26+,27-,28+,29-,31-,32+,33?,34+,35-,36-,37-/m0/s1
InChIKey
HJNAHZQBYVLFQL-AXIVNZCLSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(3aR,6R,7aS)-2-(4-methoxyphenyl)-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

652.32477 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33205 243.3
[M+Na]+ 675.31399 248.3
[M+NH4]+ 670.35859 253.2
[M+K]+ 691.28793 243.5
[M-H]- 651.31749 251.8
[M+Na-2H]- 673.29944 242.1
[M]+ 652.32422 246.7
[M]- 652.32532 246.7
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.