PubChemLite - Guineamide c (C35H52N4O7)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(C(=O)O1)C)CCCC#C)C)C)C(C)C)CC2=CC=C(C=C2)OC)C

InChI

InChI=1S/C35H52N4O7/c1-11-13-14-15-27-23(6)35(44)46-30(22(5)12-2)34(43)39(9)28(20-25-16-18-26(45-10)19-17-25)32(41)37-29(21(3)4)33(42)38(8)24(7)31(40)36-27/h1,16-19,21-24,27-30H,12-15,20H2,2-10H3,(H,36,40)(H,37,41)/t22?,23?,24-,27?,28-,29-,30?/m0/s1

InChIKey

LTQSSFDXKQDYDB-RGHLRUQMSA-N

Compound name

(5S,8S,11S)-2-butan-2-yl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-pent-4-ynyl-8-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadecane-3,6,9,12,16-pentone

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]+	641.39088	243.2
[M+Na]+	663.37282	248.1
[M-H]-	639.37632	239.0
[M+NH4]+	658.41742	234.5
[M+K]+	679.34676	243.0
[M+H-H2O]+	623.38086	230.8
[M+HCOO]-	685.38180	238.9
[M+CH3COO]-	699.39745	267.3
[M+Na-2H]-	661.35827	227.4
[M]+	640.38305	235.5
[M]-	640.38415	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.39088

243.2

[M+Na]+

663.37282

248.1

[M-H]-

639.37632

239.0

[M+NH4]+

658.41742

234.5

[M+K]+

679.34676

243.0

[M+H-H2O]+

623.38086

230.8

[M+HCOO]-

685.38180

238.9

[M+CH3COO]-

699.39745

267.3

[M+Na-2H]-

661.35827

227.4

[M]+

640.38305

235.5

[M]-

640.38415

235.5

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

Guineamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe