CID 169408002

2576508-15-9

Structural Information

Molecular Formula
C36H45NO5
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C36H45NO5/c1-2-3-4-5-6-7-8-9-10-15-24-41-28-22-20-27(21-23-28)25-34(35(38)39)37-36(40)42-26-33-31-18-13-11-16-29(31)30-17-12-14-19-32(30)33/h11-14,16-23,33-34H,2-10,15,24-26H2,1H3,(H,37,40)(H,38,39)/t34-/m0/s1
InChIKey
QFYWSFNPLLIQTI-UMSFTDKQSA-N
Compound name
(2S)-3-(4-dodecoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.3298 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.33708 248.1
[M+Na]+ 594.31902 246.9
[M-H]- 570.32252 252.2
[M+NH4]+ 589.36362 253.5
[M+K]+ 610.29296 241.0
[M+H-H2O]+ 554.32706 237.3
[M+HCOO]- 616.32800 262.2
[M+CH3COO]- 630.34365 257.6
[M+Na-2H]- 592.30447 242.8
[M]+ 571.32925 254.4
[M]- 571.33035 254.4
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.