CID 491634

Schembl13708058

Structural Information

Molecular Formula
C37H48FN5O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C37H48FN5O8/c1-4-11-27(32(45)36(49)39-21-29(44)42-31(37(50)51)24-14-9-6-10-15-24)40-34(47)28(20-22(2)3)41-35(48)30(23-12-7-5-8-13-23)43-33(46)25-16-18-26(38)19-17-25/h6,9-10,14-19,22-23,27-28,30-31H,4-5,7-8,11-13,20-21H2,1-3H3,(H,39,49)(H,40,47)(H,41,48)(H,42,44)(H,43,46)(H,50,51)/t27?,28-,30-,31-/m0/s1
InChIKey
SILXEBRPYOLDCR-OOWXYQDFSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-fluorobenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

709.3487 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.35598 263.8
[M+Na]+ 732.33792 265.0
[M-H]- 708.34142 268.1
[M+NH4]+ 727.38252 252.1
[M+K]+ 748.31186 257.8
[M+H-H2O]+ 692.34596 241.0
[M+HCOO]- 754.34690 267.9
[M+CH3COO]- 768.36255 293.1
[M+Na-2H]- 730.32337 298.3
[M]+ 709.34815 303.9
[M]- 709.34925 303.9
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

patents stripe