PubChemLite - Ilicicolin a epoxide (C23H31ClO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/CC[C@H]2C(O2)(C)C)O)C=O

InChI

InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1

InChIKey

LMVCGMIGVKSDEQ-LHDPSMIPSA-N

Compound name

5-chloro-3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

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	188.7
[M+Na]+	429.18032	198.0
[M-H]-	405.18382	194.3
[M+NH4]+	424.22492	196.6
[M+K]+	445.15426	191.8
[M+H-H2O]+	389.18836	184.3
[M+HCOO]-	451.18930	199.9
[M+CH3COO]-	465.20495	225.0
[M+Na-2H]-	427.16577	185.7
[M]+	406.19055	199.1
[M]-	406.19165	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19838

188.7

[M+Na]+

429.18032

198.0

[M-H]-

405.18382

194.3

[M+NH4]+

424.22492

196.6

[M+K]+

445.15426

191.8

[M+H-H2O]+

389.18836

184.3

[M+HCOO]-

451.18930

199.9

[M+CH3COO]-

465.20495

225.0

[M+Na-2H]-

427.16577

185.7

[M]+

406.19055

199.1

[M]-

406.19165

199.1

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

Ilicicolin a epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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