PubChemLite - Ahxhydwzpfjtmg-krwdzbqosa-n (C26H29N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=O)C3=C(N2)C(=CC=C3)O

InChI

InChI=1S/C26H29N3O8/c1-26(2,3)37-22(34)13-17(24(35)27-10-9-14-7-8-18(30)21(33)11-14)29-25(36)16-12-20(32)15-5-4-6-19(31)23(15)28-16/h4-8,11-12,17,30-31,33H,9-10,13H2,1-3H3,(H,27,35)(H,28,32)(H,29,36)/t17-/m0/s1

InChIKey

AHXHYDWZPFJTMG-KRWDZBQOSA-N

Compound name

tert-butyl (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-oxobutanoate

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]+	512.20275	218.1
[M+Na]+	534.18469	219.9
[M-H]-	510.18819	218.7
[M+NH4]+	529.22929	220.0
[M+K]+	550.15863	217.9
[M+H-H2O]+	494.19273	209.0
[M+HCOO]-	556.19367	229.0
[M+CH3COO]-	570.20932	243.0
[M+Na-2H]-	532.17014	217.2
[M]+	511.19492	219.1
[M]-	511.19602	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20275

218.1

[M+Na]+

534.18469

219.9

[M-H]-

510.18819

218.7

[M+NH4]+

529.22929

220.0

[M+K]+

550.15863

217.9

[M+H-H2O]+

494.19273

209.0

[M+HCOO]-

556.19367

229.0

[M+CH3COO]-

570.20932

243.0

[M+Na-2H]-

532.17014

217.2

[M]+

511.19492

219.1

[M]-

511.19602

219.1

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

Ahxhydwzpfjtmg-krwdzbqosa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe