PubChemLite - Chebi:212938 (C43H65N5O10)

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)N2CC(CC2C(=O)N3C(C=CC3=O)C)O

InChI

InChI=1S/C43H65N5O10/c1-12-13-14-26(4)21-27(5)40(53)45(9)34(22-31-16-18-33(57-11)19-17-31)39(52)44-37(29(7)58-30(8)49)42(55)46(10)38(25(2)3)43(56)47-24-32(50)23-35(47)41(54)48-28(6)15-20-36(48)51/h15-20,25-29,32,34-35,37-38,50H,12-14,21-24H2,1-11H3,(H,44,52)

InChIKey

NKBHDXJJPQYANN-UHFFFAOYSA-N

Compound name

[3-[[2-[2,4-dimethyloctanoyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-[[1-[4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-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]+	812.48042	273.6
[M+Na]+	834.46236	275.5
[M-H]-	810.46586	280.5
[M+NH4]+	829.50696	277.4
[M+K]+	850.43630	267.1
[M+H-H2O]+	794.47040	251.9
[M+HCOO]-	856.47134	277.9
[M+CH3COO]-	870.48699	312.2
[M+Na-2H]-	832.44781	298.1
[M]+	811.47259	312.7
[M]-	811.47369	312.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.48042

273.6

[M+Na]+

834.46236

275.5

[M-H]-

810.46586

280.5

[M+NH4]+

829.50696

277.4

[M+K]+

850.43630

267.1

[M+H-H2O]+

794.47040

251.9

[M+HCOO]-

856.47134

277.9

[M+CH3COO]-

870.48699

312.2

[M+Na-2H]-

832.44781

298.1

[M]+

811.47259

312.7

[M]-

811.47369

312.7

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

Chebi:212938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe