PubChemLite - Nostosin e (C22H37N5O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)CCCC1=CC=C(C=C1)O

InChI

InChI=1S/C22H37N5O4/c1-3-15(2)20(21(31)26-17(14-28)7-5-13-25-22(23)24)27-19(30)8-4-6-16-9-11-18(29)12-10-16/h9-12,15,17,20,28-29H,3-8,13-14H2,1-2H3,(H,26,31)(H,27,30)(H4,23,24,25)/t15-,17-,20-/m0/s1

InChIKey

ARPVOKGUKHKXHI-KNBMTAEXSA-N

Compound name

(2S,3S)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide

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]+	436.29183	210.5
[M+Na]+	458.27377	207.5
[M-H]-	434.27727	209.7
[M+NH4]+	453.31837	216.4
[M+K]+	474.24771	206.5
[M+H-H2O]+	418.28181	200.6
[M+HCOO]-	480.28275	228.4
[M+CH3COO]-	494.29840	243.7
[M+Na-2H]-	456.25922	203.5
[M]+	435.28400	207.2
[M]-	435.28510	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.29183

210.5

[M+Na]+

458.27377

207.5

[M-H]-

434.27727

209.7

[M+NH4]+

453.31837

216.4

[M+K]+

474.24771

206.5

[M+H-H2O]+

418.28181

200.6

[M+HCOO]-

480.28275

228.4

[M+CH3COO]-

494.29840

243.7

[M+Na-2H]-

456.25922

203.5

[M]+

435.28400

207.2

[M]-

435.28510

207.2

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

Nostosin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe