PubChemLite - Prepatellamide-b-formate (C39H50N8O8S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C2=NC(=CS2)C(=O)NC(C3=NC(C(O3)C)C(=O)NC(C4=NC(=CS4)C(=O)N1)C)CC(C)C)CC5=CC=CC=C5)C(C)OC=O

InChI

InChI=1S/C39H50N8O8S2/c1-8-20(4)29-34(51)46-30(22(6)54-18-48)36(53)42-26(15-24-12-10-9-11-13-24)39-44-27(17-57-39)32(49)41-25(14-19(2)3)37-47-31(23(7)55-37)35(52)40-21(5)38-43-28(16-56-38)33(50)45-29/h9-13,16-23,25-26,29-31H,8,14-15H2,1-7H3,(H,40,52)(H,41,49)(H,42,53)(H,45,50)(H,46,51)

InChIKey

AYONPOKGXKLEQQ-UHFFFAOYSA-N

Compound name

1-[24-benzyl-18-butan-2-yl-7,11-dimethyl-4-(2-methylpropyl)-2,9,16,19,22-pentaoxo-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaen-21-yl]ethyl formate

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]+	823.32658	250.7
[M+Na]+	845.30852	260.1
[M-H]-	821.31202	242.4
[M+NH4]+	840.35312	251.2
[M+K]+	861.28246	244.4
[M+H-H2O]+	805.31656	227.1
[M+HCOO]-	867.31750	252.3
[M+CH3COO]-	881.33315	255.5
[M+Na-2H]-	843.29397	240.5
[M]+	822.31875	270.8
[M]-	822.31985	270.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.32658

250.7

[M+Na]+

845.30852

260.1

[M-H]-

821.31202

242.4

[M+NH4]+

840.35312

251.2

[M+K]+

861.28246

244.4

[M+H-H2O]+

805.31656

227.1

[M+HCOO]-

867.31750

252.3

[M+CH3COO]-

881.33315

255.5

[M+Na-2H]-

843.29397

240.5

[M]+

822.31875

270.8

[M]-

822.31985

270.8

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

Prepatellamide-b-formate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe