CID 154700469

Chermesin d methyl ester

Structural Information

Molecular Formula
C26H36O5
SMILES
C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4(C(=C(C(=O)C(=C4O3)C)C(=O)OC)C)C)(CCC(=O)C2(C)C)C
InChI
InChI=1S/C26H36O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1
InChIKey
WZDKBDIIRCLIKU-MNKLQMRISA-N
Compound name
methyl (3S,3'aR,4S,4aS,8aR)-3,3'a,4',4a,7',8,8-heptamethyl-6',7-dioxospiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-3H-1-benzofuran]-5'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2563 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26358 198.3
[M+Na]+ 451.24552 207.6
[M+NH4]+ 446.29012 210.4
[M+K]+ 467.21946 196.8
[M-H]- 427.24902 201.4
[M+Na-2H]- 449.23097 202.4
[M]+ 428.25575 201.0
[M]- 428.25685 201.0
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

No patent data available for this compound.