PubChemLite - Ilicicolin c(1-) (C23H31ClO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)CC/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)C

InChI

InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1

InChIKey

IJEHYEVNWOYGMS-WGUBEYSISA-N

Compound name

5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde

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]+	407.19838	192.8
[M+Na]+	429.18032	201.0
[M-H]-	405.18382	197.0
[M+NH4]+	424.22492	206.5
[M+K]+	445.15426	194.4
[M+H-H2O]+	389.18836	188.2
[M+HCOO]-	451.18930	202.7
[M+CH3COO]-	465.20495	224.5
[M+Na-2H]-	427.16577	187.4
[M]+	406.19055	196.0
[M]-	406.19165	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19838

192.8

[M+Na]+

429.18032

201.0

[M-H]-

405.18382

197.0

[M+NH4]+

424.22492

206.5

[M+K]+

445.15426

194.4

[M+H-H2O]+

389.18836

188.2

[M+HCOO]-

451.18930

202.7

[M+CH3COO]-

465.20495

224.5

[M+Na-2H]-

427.16577

187.4

[M]+

406.19055

196.0

[M]-

406.19165

196.0

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

Ilicicolin c(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe