PubChemLite - Anaenamide a (C27H38ClNO8)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=CC=C1)OC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)NC/C=C(/C(=O)OC)\Cl

InChI

InChI=1S/C27H38ClNO8/c1-7-9-10-12-19-13-11-14-21(34-5)22(19)26(32)37-23(17(3)8-2)27(33)36-18(4)24(30)29-16-15-20(28)25(31)35-6/h11,13-15,17-18,23H,7-10,12,16H2,1-6H3,(H,29,30)/b20-15-/t17-,18-,23+/m0/s1

InChIKey

IXCTXXVLJZQBQP-MITZVXJMSA-N

Compound name

[(2R,3S)-1-[(2S)-1-[[(Z)-3-chloro-4-methoxy-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]oxy-3-methyl-1-oxopentan-2-yl] 2-methoxy-6-pentylbenzoate

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]+	540.23588	226.2
[M+Na]+	562.21782	235.0
[M-H]-	538.22132	228.0
[M+NH4]+	557.26242	237.7
[M+K]+	578.19176	225.8
[M+H-H2O]+	522.22586	219.2
[M+HCOO]-	584.22680	223.9
[M+CH3COO]-	598.24245	251.2
[M+Na-2H]-	560.20327	216.0
[M]+	539.22805	223.6
[M]-	539.22915	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.23588

226.2

[M+Na]+

562.21782

235.0

[M-H]-

538.22132

228.0

[M+NH4]+

557.26242

237.7

[M+K]+

578.19176

225.8

[M+H-H2O]+

522.22586

219.2

[M+HCOO]-

584.22680

223.9

[M+CH3COO]-

598.24245

251.2

[M+Na-2H]-

560.20327

216.0

[M]+

539.22805

223.6

[M]-

539.22915

223.6

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

Anaenamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe