PubChemLite - Hmba-psi[co n(oh)]-gly-phe-nh tbu (C23H29N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC(C)(C)C)O

InChI

InChI=1S/C23H29N3O5/c1-15-17(11-8-12-19(15)27)22(30)26(31)14-20(28)24-18(21(29)25-23(2,3)4)13-16-9-6-5-7-10-16/h5-12,18,27,31H,13-14H2,1-4H3,(H,24,28)(H,25,29)/t18-/m0/s1

InChIKey

JWQAADKZJWDBIK-SFHVURJKSA-N

Compound name

N-[2-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N,3-dihydroxy-2-methylbenzamide

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]+	428.21800	203.0
[M+Na]+	450.19994	203.7
[M-H]-	426.20344	207.5
[M+NH4]+	445.24454	210.5
[M+K]+	466.17388	202.8
[M+H-H2O]+	410.20798	194.1
[M+HCOO]-	472.20892	220.9
[M+CH3COO]-	486.22457	234.9
[M+Na-2H]-	448.18539	201.4
[M]+	427.21017	203.1
[M]-	427.21127	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.21800

203.0

[M+Na]+

450.19994

203.7

[M-H]-

426.20344

207.5

[M+NH4]+

445.24454

210.5

[M+K]+

466.17388

202.8

[M+H-H2O]+

410.20798

194.1

[M+HCOO]-

472.20892

220.9

[M+CH3COO]-

486.22457

234.9

[M+Na-2H]-

448.18539

201.4

[M]+

427.21017

203.1

[M]-

427.21127

203.1

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

Hmba-psi[co n(oh)]-gly-phe-nh tbu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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