PubChemLite - Ilicicolin e (C23H27ClO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H27ClO4/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/h6-7,9-12,14,16,27-28H,8H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1

InChIKey

ZLAQYJKDQSZARB-FLDGXQSCSA-N

Compound name

5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dienyl]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]+	403.16708	190.2
[M+Na]+	425.14902	199.8
[M-H]-	401.15252	194.9
[M+NH4]+	420.19362	204.2
[M+K]+	441.12296	192.4
[M+H-H2O]+	385.15706	185.6
[M+HCOO]-	447.15800	201.9
[M+CH3COO]-	461.17365	222.7
[M+Na-2H]-	423.13447	185.8
[M]+	402.15925	194.1
[M]-	402.16035	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.16708

190.2

[M+Na]+

425.14902

199.8

[M-H]-

401.15252

194.9

[M+NH4]+

420.19362

204.2

[M+K]+

441.12296

192.4

[M+H-H2O]+

385.15706

185.6

[M+HCOO]-

447.15800

201.9

[M+CH3COO]-

461.17365

222.7

[M+Na-2H]-

423.13447

185.8

[M]+

402.15925

194.1

[M]-

402.16035

194.1

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

Ilicicolin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe