Hmba-psi[co n(oh)]-phe-pro-nh tbu (C26H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@@H]3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C26H33N3O5/c1-17-19(12-8-14-22(17)30)24(32)29(34)21(16-18-10-6-5-7-11-18)25(33)28-15-9-13-20(28)23(31)27-26(2,3)4/h5-8,10-12,14,20-21,30,34H,9,13,15-16H2,1-4H3,(H,27,31)/t20-,21+/m1/s1

InChIKey

TVHXMPWCOFYQKD-RTWAWAEBSA-N

Compound name

(2R)-N-tert-butyl-1-[(2S)-2-[hydroxy-(3-hydroxy-2-methylbenzoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

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]+	468.249306	211.9
[M+Na]+	490.231248	211.7
[M-H]-	466.234754	218.2
[M+NH4]+	485.275853	218.2
[M+K]+	506.205188	210.2
[M+H-H2O]+	450.239290	202.9
[M+HCOO]-	512.240231	225.7
[M+CH3COO]-	526.255881	238.9
[M+Na-2H]-	488.216696	206.9
[M]+	467.24148142	210.2
[M]-	467.24257858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.249306

211.9

[M+Na]+

490.231248

211.7

[M-H]-

466.234754

218.2

[M+NH4]+

485.275853

218.2

[M+K]+

506.205188

210.2

[M+H-H2O]+

450.239290

202.9

[M+HCOO]-

512.240231

225.7

[M+CH3COO]-

526.255881

238.9

[M+Na-2H]-

488.216696

206.9

[M]+

467.24148142

210.2

[M]-

467.24257858

210.2

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)]-phe-pro-nh tbu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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