CID 101987760

Cyclopentanohelveticosid

Structural Information

Molecular Formula
C34H48O9
SMILES
C[C@@H]1[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)OC8(O2)CCCC8
InChI
InChI=1S/C34H48O9/c1-20-29-26(42-33(43-29)9-3-4-10-33)16-28(40-20)41-22-5-12-31(19-35)24-6-11-30(2)23(21-15-27(36)39-18-21)8-14-34(30,38)25(24)7-13-32(31,37)17-22/h15,19-20,22-26,28-29,37-38H,3-14,16-18H2,1-2H3/t20-,22+,23-,24+,25-,26+,28+,29-,30-,31+,32+,34+/m1/s1
InChIKey
KZQGYUHMTZEZQB-YTLDEKDBSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(3aR,4R,6R,7aS)-4-methylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-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

600.32983 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.33711 230.9
[M+Na]+ 623.31905 232.7
[M+NH4]+ 618.36365 242.5
[M+K]+ 639.29299 228.7
[M-H]- 599.32255 237.6
[M+Na-2H]- 621.30450 228.7
[M]+ 600.32928 233.3
[M]- 600.33038 233.3
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.