PubChemLite - 187283-25-6 (C35H40N4O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(=NC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)NC(=O)OC(C)(C)C

InChI

InChI=1S/C35H40N4O8/c1-34(2,3)46-32(43)38-30(39-33(44)47-35(4,5)6)36-22-17-15-21(16-18-22)19-28(29(40)41)37-31(42)45-20-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-18,27-28H,19-20H2,1-6H3,(H,37,42)(H,40,41)(H2,36,38,39,43,44)/t28-/m0/s1

InChIKey

CIEGZABLYKOZLG-NDEPHWFRSA-N

Compound name

(2S)-3-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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]+	645.29188	249.8
[M+Na]+	667.27382	246.6
[M-H]-	643.27732	256.3
[M+NH4]+	662.31842	251.9
[M+K]+	683.24776	248.8
[M+H-H2O]+	627.28186	241.2
[M+HCOO]-	689.28280	263.9
[M+CH3COO]-	703.29845	275.7
[M+Na-2H]-	665.25927	250.5
[M]+	644.28405	254.7
[M]-	644.28515	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.29188

249.8

[M+Na]+

667.27382

246.6

[M-H]-

643.27732

256.3

[M+NH4]+

662.31842

251.9

[M+K]+

683.24776

248.8

[M+H-H2O]+

627.28186

241.2

[M+HCOO]-

689.28280

263.9

[M+CH3COO]-

703.29845

275.7

[M+Na-2H]-

665.25927

250.5

[M]+

644.28405

254.7

[M]-

644.28515

254.7

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

187283-25-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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