CID 491627

Tert-butyl (2s)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetate

Structural Information

Molecular Formula
C38H57N5O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2CO2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C38H57N5O10/c1-7-14-27(32(45)35(48)39-20-29(44)42-31(25-17-12-9-13-18-25)36(49)53-38(4,5)6)40-33(46)28(19-26-22-51-26)41-34(47)30(24-15-10-8-11-16-24)43-37(50)52-21-23(2)3/h9,12-13,17-18,23-24,26-28,30-31H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,43,50)/t26?,27?,28?,30?,31-/m0/s1
InChIKey
LBFFKDKVFHOSIH-TUOAOERESA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.4105 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.41778 254.0
[M+Na]+ 766.39972 255.5
[M-H]- 742.40322 258.0
[M+NH4]+ 761.44432 257.0
[M+K]+ 782.37366 248.3
[M+H-H2O]+ 726.40776 232.2
[M+HCOO]- 788.40870 258.1
[M+CH3COO]- 802.42435 297.0
[M+Na-2H]- 764.38517 289.3
[M]+ 743.40995 286.9
[M]- 743.41105 286.9
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.