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 240.3
[M+Na]+ 675.31399 242.3
[M-H]- 651.31749 252.6
[M+NH4]+ 670.35859 249.5
[M+K]+ 691.28793 242.9
[M+H-H2O]+ 635.32203 234.8
[M+HCOO]- 697.32297 236.1
[M+CH3COO]- 711.33862 243.9
[M+Na-2H]- 673.29944 233.4
[M]+ 652.32422 238.7
[M]- 652.32532 238.7
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.