CID 6447134

Cynanchoside c2

Structural Information

Molecular Formula
C49H78O15
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)C(=O)C)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O
InChI
InChI=1S/C49H78O15/c1-25(2)26(3)19-39(51)62-38-24-37-46(8)16-14-32(20-31(46)13-17-48(37,53)49(54)18-15-33(27(4)50)47(38,49)9)61-40-22-35(56-11)44(29(6)59-40)64-42-23-36(57-12)45(30(7)60-42)63-41-21-34(55-10)43(52)28(5)58-41/h13,19,25,28-30,32-38,40-45,52-54H,14-18,20-24H2,1-12H3/b26-19+
InChIKey
DNOLGGAOXNIEOS-LGUFXXKBSA-N
Compound name
[17-acetyl-8,14-dihydroxy-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.53406 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.54134 299.7
[M+Na]+ 929.52328 300.6
[M-H]- 905.52678 298.8
[M+NH4]+ 924.56788 300.4
[M+K]+ 945.49722 292.9
[M+H-H2O]+ 889.53132 290.0
[M+HCOO]- 951.53226 301.1
[M+CH3COO]- 965.54791 303.6
[M+Na-2H]- 927.50873 323.1
[M]+ 906.53351 308.8
[M]- 906.53461 308.8
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.