159858-21-6 (C26H32N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C26H32N4O6/c1-15(2)22(23(31)29-21(24(32)33)12-7-13-28-25(27)34)30-26(35)36-14-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h3-6,8-11,15,20-22H,7,12-14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)(H3,27,28,34)/t21-,22-/m0/s1

InChIKey

ZJLNQOIFTYLCHC-VXKWHMMOSA-N

Compound name

(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]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]+	497.239456	217.3
[M+Na]+	519.221398	215.2
[M-H]-	495.224904	219.0
[M+NH4]+	514.266003	224.5
[M+K]+	535.195338	214.9
[M+H-H2O]+	479.229440	209.1
[M+HCOO]-	541.230381	232.9
[M+CH3COO]-	555.246031	251.2
[M+Na-2H]-	517.206846	213.2
[M]+	496.23163142	217.5
[M]-	496.23272858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.239456

217.3

[M+Na]+

519.221398

215.2

[M-H]-

495.224904

219.0

[M+NH4]+

514.266003

224.5

[M+K]+

535.195338

214.9

[M+H-H2O]+

479.229440

209.1

[M+HCOO]-

541.230381

232.9

[M+CH3COO]-

555.246031

251.2

[M+Na-2H]-

517.206846

213.2

[M]+

496.23163142

217.5

[M]-

496.23272858

217.5

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

159858-21-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe