PubChemLite - Jamaicamide c (C27H39ClN2O4)

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/C27H39ClN2O4/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/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+

InChIKey

PRVBXXHHHXSICY-GDKFLGFMSA-N

Compound name

(4E,9E)-9-(chloromethylidene)-N-[(E)-3-methoxy-5-(2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-enyl]-6-methyltetradeca-4,13-dienamide

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]+	491.26711	227.0
[M+Na]+	513.24905	228.2
[M-H]-	489.25255	227.0
[M+NH4]+	508.29365	235.3
[M+K]+	529.22299	220.9
[M+H-H2O]+	473.25709	219.4
[M+HCOO]-	535.25803	237.5
[M+CH3COO]-	549.27368	241.8
[M+Na-2H]-	511.23450	216.0
[M]+	490.25928	232.7
[M]-	490.26038	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26711

227.0

[M+Na]+

513.24905

228.2

[M-H]-

489.25255

227.0

[M+NH4]+

508.29365

235.3

[M+K]+

529.22299

220.9

[M+H-H2O]+

473.25709

219.4

[M+HCOO]-

535.25803

237.5

[M+CH3COO]-

549.27368

241.8

[M+Na-2H]-

511.23450

216.0

[M]+

490.25928

232.7

[M]-

490.26038

232.7

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

Jamaicamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe