PubChemLite - Nostosin f (C21H35N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)C(CCC1=CC=C(C=C1)O)O

InChI

InChI=1S/C21H35N5O5/c1-13(2)18(20(31)25-15(12-27)4-3-11-24-21(22)23)26-19(30)17(29)10-7-14-5-8-16(28)9-6-14/h5-6,8-9,13,15,17-18,27-29H,3-4,7,10-12H2,1-2H3,(H,25,31)(H,26,30)(H4,22,23,24)/t15-,17?,18?/m0/s1

InChIKey

WFCKWHXGWWUNJB-ZLPCBKJTSA-N

Compound name

N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylbutanamide

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]+	438.27110	208.5
[M+Na]+	460.25304	205.1
[M-H]-	436.25654	206.7
[M+NH4]+	455.29764	213.5
[M+K]+	476.22698	205.2
[M+H-H2O]+	420.26108	199.0
[M+HCOO]-	482.26202	224.5
[M+CH3COO]-	496.27767	242.2
[M+Na-2H]-	458.23849	200.6
[M]+	437.26327	203.8
[M]-	437.26437	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.27110

208.5

[M+Na]+

460.25304

205.1

[M-H]-

436.25654

206.7

[M+NH4]+

455.29764

213.5

[M+K]+

476.22698

205.2

[M+H-H2O]+

420.26108

199.0

[M+HCOO]-

482.26202

224.5

[M+CH3COO]-

496.27767

242.2

[M+Na-2H]-

458.23849

200.6

[M]+

437.26327

203.8

[M]-

437.26437

203.8

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

Nostosin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe