CID 7017910

(s)-3-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25NO6/c1-23(2,3)30-21(27)19(12-20(25)26)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1

InChIKey

VZXQYACYLGRQJU-IBGZPJMESA-N

Compound name

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 644
Patents: 411.16818 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	412.17546	198.3
[M+Na]+	434.15740	201.7
[M-H]-	410.16090	201.6
[M+NH4]+	429.20200	211.1
[M+K]+	450.13134	199.9
[M+H-H2O]+	394.16544	191.8
[M+HCOO]-	456.16638	213.9
[M+CH3COO]-	470.18203	224.7
[M+Na-2H]-	432.14285	198.8
[M]+	411.16763	202.8
[M]-	411.16873	202.8

Literature stripe

Patent stripe