CID 168447617

(s)-2-(2-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanoic acid

Structural Information

Molecular Formula
C44H40N4O5
SMILES
CC(C)(C(=O)O)NC(=O)[C@H](CC1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI
InChI=1S/C44H40N4O5/c1-43(2,41(50)51)47-40(49)39(46-42(52)53-28-38-36-24-14-12-22-34(36)35-23-13-15-25-37(35)38)26-33-27-48(29-45-33)44(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-25,27,29,38-39H,26,28H2,1-2H3,(H,46,52)(H,47,49)(H,50,51)/t39-/m0/s1
InChIKey
DGCYUQQCKAJBGR-KDXMTYKHSA-N
Compound name
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.29987 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.30715 254.4
[M+Na]+ 727.28909 250.9
[M-H]- 703.29259 266.5
[M+NH4]+ 722.33369 251.1
[M+K]+ 743.26303 247.3
[M+H-H2O]+ 687.29713 242.5
[M+HCOO]- 749.29807 264.1
[M+CH3COO]- 763.31372 255.9
[M+Na-2H]- 725.27454 254.3
[M]+ 704.29932 254.2
[M]- 704.30042 254.2
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.