PubChemLite - Fk-565 (C22H38N4O9)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O

InChI

InChI=1S/C22H38N4O9/c1-3-4-5-6-10-17(27)26-16(22(34)35)11-12-18(28)25-15(9-7-8-14(23)21(32)33)19(29)24-13(2)20(30)31/h13-16H,3-12,23H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)(H,32,33)(H,34,35)/t13-,14-,15+,16-/m1/s1

InChIKey

ZRWBSKCFKHSDHD-LVQVYYBASA-N

Compound name

(2R,6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic 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]+	503.27118	214.0
[M+Na]+	525.25312	225.5
[M-H]-	501.25662	226.6
[M+NH4]+	520.29772	221.4
[M+K]+	541.22706	219.8
[M+H-H2O]+	485.26116	213.2
[M+HCOO]-	547.26210	195.8
[M+CH3COO]-	561.27775	250.0
[M+Na-2H]-	523.23857	205.9
[M]+	502.26335	202.3
[M]-	502.26445	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.27118

214.0

[M+Na]+

525.25312

225.5

[M-H]-

501.25662

226.6

[M+NH4]+

520.29772

221.4

[M+K]+

541.22706

219.8

[M+H-H2O]+

485.26116

213.2

[M+HCOO]-

547.26210

195.8

[M+CH3COO]-

561.27775

250.0

[M+Na-2H]-

523.23857

205.9

[M]+

502.26335

202.3

[M]-

502.26445

202.3

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

Fk-565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe