CID 441860

Helveticoside

Structural Information

Molecular Formula
C29H42O9
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
InChI
InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
InChIKey
QBILRDAMJUPXCX-AGAUEGNUSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-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
4
Annotation Hits

10
References

130
Patents

534.2829 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29018 220.2
[M+Na]+ 557.27212 223.4
[M+NH4]+ 552.31672 229.8
[M+K]+ 573.24606 217.5
[M-H]- 533.27562 223.3
[M+Na-2H]- 555.25757 219.4
[M]+ 534.28235 221.5
[M]- 534.28345 221.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe