PubChemLite - 4-l-proline-7-(4-hydroxy-l-leucine)phalloidin (C35H48N8O9S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CCCC5C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(C)O)C)C(C)O

InChI

InChI=1S/C35H48N8O9S/c1-16-27(45)38-22-13-20-19-9-6-7-10-21(19)41-33(20)53-15-24(34(51)43-12-8-11-25(43)31(49)37-16)40-32(50)26(18(3)44)42-28(46)17(2)36-30(48)23(39-29(22)47)14-35(4,5)52/h6-7,9-10,16-18,22-26,41,44,52H,8,11-15H2,1-5H3,(H,36,48)(H,37,49)(H,38,45)(H,39,47)(H,40,50)(H,42,46)

InChIKey

VXROMVCOGJAUJL-UHFFFAOYSA-N

Compound name

34-(1-hydroxyethyl)-28-(2-hydroxy-2-methylpropyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-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]+	757.33378	276.8
[M+Na]+	779.31572	282.7
[M-H]-	755.31922	262.1
[M+NH4]+	774.36032	273.0
[M+K]+	795.28966	261.9
[M+H-H2O]+	739.32376	246.0
[M+HCOO]-	801.32470	273.8
[M+CH3COO]-	815.34035	276.6
[M+Na-2H]-	777.30117	260.5
[M]+	756.32595	279.8
[M]-	756.32705	279.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.33378

276.8

[M+Na]+

779.31572

282.7

[M-H]-

755.31922

262.1

[M+NH4]+

774.36032

273.0

[M+K]+

795.28966

261.9

[M+H-H2O]+

739.32376

246.0

[M+HCOO]-

801.32470

273.8

[M+CH3COO]-

815.34035

276.6

[M+Na-2H]-

777.30117

260.5

[M]+

756.32595

279.8

[M]-

756.32705

279.8

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

4-l-proline-7-(4-hydroxy-l-leucine)phalloidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe