CID 491559

Schembl14601790

Structural Information

Molecular Formula
C38H50FN5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C38H50FN5O9/c1-4-11-28(33(46)36(49)40-21-30(45)43-32(37(50)51)26-14-9-6-10-15-26)41-34(47)29(20-24-16-18-27(39)19-17-24)42-35(48)31(25-12-7-5-8-13-25)44-38(52)53-22-23(2)3/h6,9-10,14-19,23,25,28-29,31-32H,4-5,7-8,11-13,20-22H2,1-3H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,52)(H,50,51)/t28?,29-,31-,32?/m0/s1
InChIKey
JOERAYJUSNFWQY-WBVOFJQMSA-N
Compound name
2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

739.35925 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.36653 268.2
[M+Na]+ 762.34847 268.9
[M-H]- 738.35197 272.3
[M+NH4]+ 757.39307 271.2
[M+K]+ 778.32241 261.7
[M+H-H2O]+ 722.35651 245.3
[M+HCOO]- 784.35745 272.0
[M+CH3COO]- 798.37310 297.2
[M+Na-2H]- 760.33392 302.4
[M]+ 739.35870 306.9
[M]- 739.35980 306.9
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

No patent data available for this compound.