PubChemLite - Guineamide b (C32H45N5O6S)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=NC(=CS2)C(=O)NC(C(C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)C(C)C)C)C(C)C)C)C

InChI

InChI=1S/C32H45N5O6S/c1-17(2)25-30(40)36(8)24(15-22-13-11-10-12-14-22)28(39)34-21(7)29-35-23(16-44-29)27(38)33-20(6)19(5)32(42)43-26(18(3)4)31(41)37(25)9/h10-14,16-21,24-26H,15H2,1-9H3,(H,33,38)(H,34,39)/t19?,20?,21-,24-,25-,26-/m0/s1

InChIKey

HCDWKPJRUMSHJR-LYUNOVLRSA-N

Compound name

(2S,5S,8S,11S)-5-benzyl-2,6,9,14,15-pentamethyl-8,11-di(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-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]+	628.31638	251.2
[M+Na]+	650.29832	256.6
[M-H]-	626.30182	250.2
[M+NH4]+	645.34292	245.5
[M+K]+	666.27226	251.8
[M+H-H2O]+	610.30636	248.4
[M+HCOO]-	672.30730	246.1
[M+CH3COO]-	686.32295	260.4
[M+Na-2H]-	648.28377	236.3
[M]+	627.30855	249.9
[M]-	627.30965	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.31638

251.2

[M+Na]+

650.29832

256.6

[M-H]-

626.30182

250.2

[M+NH4]+

645.34292

245.5

[M+K]+

666.27226

251.8

[M+H-H2O]+

610.30636

248.4

[M+HCOO]-

672.30730

246.1

[M+CH3COO]-

686.32295

260.4

[M+Na-2H]-

648.28377

236.3

[M]+

627.30855

249.9

[M]-

627.30965

249.9

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

Guineamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe