PubChemLite - Jamaicamide b (C27H37ClN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+

InChIKey

KZVHAGNFWJIOMX-GDKFLGFMSA-N

Compound name

(E,9E)-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]+	489.25145	221.7
[M+Na]+	511.23339	225.5
[M-H]-	487.23689	220.3
[M+NH4]+	506.27799	228.8
[M+K]+	527.20733	217.6
[M+H-H2O]+	471.24143	207.9
[M+HCOO]-	533.24237	227.5
[M+CH3COO]-	547.25802	242.7
[M+Na-2H]-	509.21884	210.9
[M]+	488.24362	221.1
[M]-	488.24472	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.25145

221.7

[M+Na]+

511.23339

225.5

[M-H]-

487.23689

220.3

[M+NH4]+

506.27799

228.8

[M+K]+

527.20733

217.6

[M+H-H2O]+

471.24143

207.9

[M+HCOO]-

533.24237

227.5

[M+CH3COO]-

547.25802

242.7

[M+Na-2H]-

509.21884

210.9

[M]+

488.24362

221.1

[M]-

488.24472

221.1

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

Jamaicamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe