PubChemLite - Boc-arg(mtr)-oh (C21H34N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N)C)C)OC

InChI

InChI=1S/C21H34N4O7S/c1-12-11-16(31-7)13(2)14(3)17(12)33(29,30)25-19(22)23-10-8-9-15(18(26)27)24-20(28)32-21(4,5)6/h11,15H,8-10H2,1-7H3,(H,24,28)(H,26,27)(H3,22,23,25)/t15-/m0/s1

InChIKey

CXZHJRGYWGPJSD-HNNXBMFYSA-N

Compound name

(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic 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]+	487.22208	213.0
[M+Na]+	509.20402	214.0
[M-H]-	485.20752	214.8
[M+NH4]+	504.24862	213.3
[M+K]+	525.17796	213.6
[M+H-H2O]+	469.21206	204.6
[M+HCOO]-	531.21300	214.0
[M+CH3COO]-	545.22865	248.2
[M+Na-2H]-	507.18947	210.6
[M]+	486.21425	218.6
[M]-	486.21535	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.22208

213.0

[M+Na]+

509.20402

214.0

[M-H]-

485.20752

214.8

[M+NH4]+

504.24862

213.3

[M+K]+

525.17796

213.6

[M+H-H2O]+

469.21206

204.6

[M+HCOO]-

531.21300

214.0

[M+CH3COO]-

545.22865

248.2

[M+Na-2H]-

507.18947

210.6

[M]+

486.21425

218.6

[M]-

486.21535

218.6

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

Boc-arg(mtr)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe