PubChemLite - Nostoginin bn578 (C30H50N4O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H]([C@H](C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](CC1=CC=C(C=C1)O)C(=O)O)O)N

InChI

InChI=1S/C30H50N4O7/c1-8-10-11-12-22(31)26(36)27(37)32-24(18(3)4)28(38)34(7)25(19(5)9-2)29(39)33(6)23(30(40)41)17-20-13-15-21(35)16-14-20/h13-16,18-19,22-26,35-36H,8-12,17,31H2,1-7H3,(H,32,37)(H,40,41)/t19-,22-,23-,24-,25-,26-/m1/s1

InChIKey

UDNHSOSLMVFALQ-GDBHKVHBSA-N

Compound name

(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R,3R)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid

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]+	579.37518	224.4
[M+Na]+	601.35712	240.5
[M-H]-	577.36062	238.5
[M+NH4]+	596.40172	239.4
[M+K]+	617.33106	236.9
[M+H-H2O]+	561.36516	228.3
[M+HCOO]-	623.36610	204.3
[M+CH3COO]-	637.38175	273.1
[M+Na-2H]-	599.34257	218.7
[M]+	578.36735	215.9
[M]-	578.36845	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.37518

224.4

[M+Na]+

601.35712

240.5

[M-H]-

577.36062

238.5

[M+NH4]+

596.40172

239.4

[M+K]+

617.33106

236.9

[M+H-H2O]+

561.36516

228.3

[M+HCOO]-

623.36610

204.3

[M+CH3COO]-

637.38175

273.1

[M+Na-2H]-

599.34257

218.7

[M]+

578.36735

215.9

[M]-

578.36845

215.9

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

Nostoginin bn578

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe