CID 167737614

(3s)-3-({[(9h-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-5-methylhexanoic acid

Structural Information

Molecular Formula
C23H27NO4
SMILES
CC(C)C[C@@H](CC(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C23H27NO4/c1-15(2)12-16(13-22(25)26)24(3)23(27)28-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15-16,21H,12-14H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKey
PBELWALXVHFJEU-INIZCTEOSA-N
Compound name
(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.194 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20128 195.2
[M+Na]+ 404.18322 198.5
[M-H]- 380.18672 199.6
[M+NH4]+ 399.22782 209.9
[M+K]+ 420.15716 196.2
[M+H-H2O]+ 364.19126 187.9
[M+HCOO]- 426.19220 212.3
[M+CH3COO]- 440.20785 225.1
[M+Na-2H]- 402.16867 193.0
[M]+ 381.19345 199.2
[M]- 381.19455 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.