PubChemLite - Guineamide e (C39H59N5O9)

Structural Information

Molecular Formula

SMILES

CCCC1C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)NCC(=O)O1)CC3=CC=CC=C3)C)C(C)C)C)C)C(C)C)(C)C

InChI

InChI=1S/C39H59N5O9/c1-11-16-29-39(7,8)38(51)53-32(24(4)5)34(47)41-25(6)35(48)43(10)31(23(2)3)37(50)44-20-15-19-27(44)36(49)42(9)28(21-26-17-13-12-14-18-26)33(46)40-22-30(45)52-29/h12-14,17-18,23-25,27-29,31-32H,11,15-16,19-22H2,1-10H3,(H,40,46)(H,41,47)/t25-,27-,28+,29?,31-,32-/m0/s1

InChIKey

WIFAOXKADBNEPT-SVBROBQKSA-N

Compound name

(3S,6S,9S,19R,22S)-19-benzyl-4,6,12,12,20-pentamethyl-3,9-di(propan-2-yl)-13-propyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

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]+	742.43858	265.1
[M+Na]+	764.42052	269.0
[M-H]-	740.42402	256.5
[M+NH4]+	759.46512	262.9
[M+K]+	780.39446	247.1
[M+H-H2O]+	724.42856	240.7
[M+HCOO]-	786.42950	264.2
[M+CH3COO]-	800.44515	283.3
[M+Na-2H]-	762.40597	270.5
[M]+	741.43075	270.2
[M]-	741.43185	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.43858

265.1

[M+Na]+

764.42052

269.0

[M-H]-

740.42402

256.5

[M+NH4]+

759.46512

262.9

[M+K]+

780.39446

247.1

[M+H-H2O]+

724.42856

240.7

[M+HCOO]-

786.42950

264.2

[M+CH3COO]-

800.44515

283.3

[M+Na-2H]-

762.40597

270.5

[M]+

741.43075

270.2

[M]-

741.43185

270.2

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

Guineamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe