Chermesin d methyl ester (C26H36O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	429.263576	194.0
[M+Na]+	451.245518	203.4
[M-H]-	427.249024	201.6
[M+NH4]+	446.290123	215.5
[M+K]+	467.219458	200.5
[M+H-H2O]+	411.253560	189.4
[M+HCOO]-	473.254501	203.3
[M+CH3COO]-	487.270151	233.1
[M+Na-2H]-	449.230966	194.0
[M]+	428.25575142	196.3
[M]-	428.25684858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.263576

194.0

[M+Na]+

451.245518

203.4

[M-H]-

427.249024

201.6

[M+NH4]+

446.290123

215.5

[M+K]+

467.219458

200.5

[M+H-H2O]+

411.253560

189.4

[M+HCOO]-

473.254501

203.3

[M+CH3COO]-

487.270151

233.1

[M+Na-2H]-

449.230966

194.0

[M]+

428.25575142

196.3

[M]-

428.25684858

196.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chermesin d methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe