CID 491557

2-[[2-[[3-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-2-cyclohexyl-acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

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)OC(C)(C)C
InChI
InChI=1S/C38H50FN5O9/c1-5-12-27(32(46)35(49)40-22-29(45)43-31(36(50)51)25-15-10-7-11-16-25)41-33(47)28(21-23-17-19-26(39)20-18-23)42-34(48)30(24-13-8-6-9-14-24)44-37(52)53-38(2,3)4/h7,10-11,15-20,24,27-28,30-31H,5-6,8-9,12-14,21-22H2,1-4H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,52)(H,50,51)/t27?,28-,30-,31?/m0/s1
InChIKey
LEODXNUSGUHRHI-IGWRBXEPSA-N
Compound name
2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]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

0
Patents

739.35925 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.36653 262.7
[M+Na]+ 762.34847 264.2
[M-H]- 738.35197 266.7
[M+NH4]+ 757.39307 265.8
[M+K]+ 778.32241 256.3
[M+H-H2O]+ 722.35651 239.7
[M+HCOO]- 784.35745 266.7
[M+CH3COO]- 798.37310 296.1
[M+Na-2H]- 760.33392 296.6
[M]+ 739.35870 299.8
[M]- 739.35980 299.8
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.