PubChemLite - (e,9e)-14-bromo-9-(chloromethylidene)-n-[(e)-3-methoxy-5-(2-methyl-5-oxo-2h-pyrrol-1-yl)-5-oxopent-3-enyl]-6-methyltetradec-4-en-13-ynamide (C27H36BrClN2O4)

Structural Information

Molecular Formula

SMILES

CC1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#CBr)/OC

InChI

InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)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+

InChIKey

NAIKIJSSBJHCBL-IPUGVWFUSA-N

Compound name

(E,9E)-14-bromo-9-(chloromethylidene)-N-[(E)-3-methoxy-5-(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]+	567.16198	227.3
[M+Na]+	589.14392	234.6
[M-H]-	565.14742	227.3
[M+NH4]+	584.18852	235.4
[M+K]+	605.11786	217.9
[M+H-H2O]+	549.15196	218.4
[M+HCOO]-	611.15290	233.6
[M+CH3COO]-	625.16855	247.1
[M+Na-2H]-	587.12937	218.1
[M]+	566.15415	242.7
[M]-	566.15525	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.16198

227.3

[M+Na]+

589.14392

234.6

[M-H]-

565.14742

227.3

[M+NH4]+

584.18852

235.4

[M+K]+

605.11786

217.9

[M+H-H2O]+

549.15196

218.4

[M+HCOO]-

611.15290

233.6

[M+CH3COO]-

625.16855

247.1

[M+Na-2H]-

587.12937

218.1

[M]+

566.15415

242.7

[M]-

566.15525

242.7

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

(e,9e)-14-bromo-9-(chloromethylidene)-n-[(e)-3-methoxy-5-(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

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