CID 218120

Cycloheptanonhelveticosid [german]

Structural Information

Molecular Formula
C36H52O9
SMILES
C[C@@H]1C2C(C[C@H](O1)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CCC6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC8(O2)CCCCCC8
InChI
InChI=1S/C36H52O9/c1-22-31-28(44-35(45-31)11-5-3-4-6-12-35)18-30(42-22)43-24-7-14-33(21-37)26-8-13-32(2)25(23-17-29(38)41-20-23)10-16-36(32,40)27(26)9-15-34(33,39)19-24/h17,21-22,24-28,30-31,39-40H,3-16,18-20H2,1-2H3/t22-,24+,25-,26+,27-,28?,30-,31?,32-,33+,34+,36?/m1/s1
InChIKey
JAVSLHSMOQLXOG-ZVVHZKMISA-N
Compound name
(3S,5S,8R,9S,10S,13R,17R)-5,14-dihydroxy-13-methyl-3-[(4R,6S)-4-methylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cycloheptane]-6-yl]oxy-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

628.36115 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.36843 245.1
[M+Na]+ 651.35037 245.9
[M+NH4]+ 646.39497 255.1
[M+K]+ 667.32431 240.4
[M-H]- 627.35387 251.2
[M+Na-2H]- 649.33582 242.2
[M]+ 628.36060 247.2
[M]- 628.36170 247.2
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.