PubChemLite - (e,9z)-9-(chloromethylidene)-14-iodo-n-[(e)-3-methoxy-5-[(2s)-2-methyl-5-oxo-2h-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyltetradec-4-en-13-ynamide (C27H36ClIN2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CC/C(=C\Cl)/CCCC#CI)/OC

InChI

InChI=1S/C27H36ClIN2O4/c1-21(12-14-23(20-28)10-5-4-8-17-29)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/b9-6+,23-20-,24-19+/t21?,22-/m0/s1

InChIKey

XUDKRYMSTGPCOF-CDMAHVRZSA-N

Compound name

(E,9Z)-9-(chloromethylidene)-14-iodo-N-[(E)-3-methoxy-5-[(2S)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyltetradec-4-en-13-ynamide

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]+	615.14808	234.4
[M+Na]+	637.13002	231.9
[M-H]-	613.13352	227.2
[M+NH4]+	632.17462	237.0
[M+K]+	653.10396	229.1
[M+H-H2O]+	597.13806	217.8
[M+HCOO]-	659.13900	236.1
[M+CH3COO]-	673.15465	248.7
[M+Na-2H]-	635.11547	213.0
[M]+	614.14025	231.5
[M]-	614.14135	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.14808

234.4

[M+Na]+

637.13002

231.9

[M-H]-

613.13352

227.2

[M+NH4]+

632.17462

237.0

[M+K]+

653.10396

229.1

[M+H-H2O]+

597.13806

217.8

[M+HCOO]-

659.13900

236.1

[M+CH3COO]-

673.15465

248.7

[M+Na-2H]-

635.11547

213.0

[M]+

614.14025

231.5

[M]-

614.14135

231.5

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

(e,9z)-9-(chloromethylidene)-14-iodo-n-[(e)-3-methoxy-5-[(2s)-2-methyl-5-oxo-2h-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyltetradec-4-en-13-ynamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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