PubChemLite - Deoxy-majusculamide d (C43H65N5O9)

Structural Information

Molecular Formula

SMILES

CCCCC(C)CC(C)C(=O)N(C)C(CC1=CC=C(C=C1)OC)C(=O)NC(C(C)OC(=O)C)C(=O)N(C)C(C(C)C)C(=O)N2CCCC2C(=O)N3C(C=CC3=O)C

InChI

InChI=1S/C43H65N5O9/c1-12-13-15-27(4)24-28(5)40(52)45(9)35(25-32-18-20-33(56-11)21-19-32)39(51)44-37(30(7)57-31(8)49)42(54)46(10)38(26(2)3)43(55)47-23-14-16-34(47)41(53)48-29(6)17-22-36(48)50/h17-22,26-30,34-35,37-38H,12-16,23-25H2,1-11H3,(H,44,51)

InChIKey

BIKVQCBBPZOYLU-UHFFFAOYSA-N

Compound name

[3-[[2-[2,4-dimethyloctanoyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-[methyl-[3-methyl-1-[2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate

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]+	796.48548	270.5
[M+Na]+	818.46742	296.0
[M-H]-	794.47092	289.6
[M+NH4]+	813.51202	301.7
[M+K]+	834.44136	290.6
[M+H-H2O]+	778.47546	282.8
[M+HCOO]-	840.47640	260.3
[M+CH3COO]-	854.49205	310.5
[M+Na-2H]-	816.45287	295.6
[M]+	795.47765	272.6
[M]-	795.47875	272.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.48548

270.5

[M+Na]+

818.46742

296.0

[M-H]-

794.47092

289.6

[M+NH4]+

813.51202

301.7

[M+K]+

834.44136

290.6

[M+H-H2O]+

778.47546

282.8

[M+HCOO]-

840.47640

260.3

[M+CH3COO]-

854.49205

310.5

[M+Na-2H]-

816.45287

295.6

[M]+

795.47765

272.6

[M]-

795.47875

272.6

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

Deoxy-majusculamide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe