PubChemLite - Fsgr-nh2 (C20H32N8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32N8O5/c21-13(9-12-5-2-1-3-6-12)18(32)28-15(11-29)19(33)26-10-16(30)27-14(17(22)31)7-4-8-25-20(23)24/h1-3,5-6,13-15,29H,4,7-11,21H2,(H2,22,31)(H,26,33)(H,27,30)(H,28,32)(H4,23,24,25)/t13-,14-,15-/m0/s1

InChIKey

QLVQBNRKBKPTRY-KKUMJFAQSA-N

Compound name

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

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]+	465.25685	207.8
[M+Na]+	487.23879	202.9
[M-H]-	463.24229	207.9
[M+NH4]+	482.28339	198.6
[M+K]+	503.21273	205.3
[M+H-H2O]+	447.24683	196.7
[M+HCOO]-	509.24777	228.2
[M+CH3COO]-	523.26342	256.9
[M+Na-2H]-	485.22424	201.0
[M]+	464.24902	199.9
[M]-	464.25012	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.25685

207.8

[M+Na]+

487.23879

202.9

[M-H]-

463.24229

207.9

[M+NH4]+

482.28339

198.6

[M+K]+

503.21273

205.3

[M+H-H2O]+

447.24683

196.7

[M+HCOO]-

509.24777

228.2

[M+CH3COO]-

523.26342

256.9

[M+Na-2H]-

485.22424

201.0

[M]+

464.24902

199.9

[M]-

464.25012

199.9

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

Fsgr-nh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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