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 239.4
[M+Na]+ 651.35037 240.3
[M-H]- 627.35387 250.0
[M+NH4]+ 646.39497 250.4
[M+K]+ 667.32431 237.0
[M+H-H2O]+ 611.35841 233.1
[M+HCOO]- 673.35935 232.1
[M+CH3COO]- 687.37500 241.3
[M+Na-2H]- 649.33582 231.6
[M]+ 628.36060 229.8
[M]- 628.36170 229.8
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.