CID 501500

(4s)-4-[[(2s)-2-acetamidobutanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-2-[[(1s)-1-carboxy-3,3-difluoro-propyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C44H58F2N6O12
SMILES
CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)O)NC(=O)C
InChI
InChI=1S/C44H58F2N6O12/c1-3-29(47-25(2)53)39(58)48-31(20-22-36(56)57)41(60)52-38(37(27-15-9-5-10-16-27)28-17-11-6-12-18-28)43(62)49-30(19-21-35(54)55)40(59)50-32(23-26-13-7-4-8-14-26)42(61)51-33(44(63)64)24-34(45)46/h5-6,9-12,15-18,26,29-34,37-38H,3-4,7-8,13-14,19-24H2,1-2H3,(H,47,53)(H,48,58)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,54,55)(H,56,57)(H,63,64)/t29-,30-,31-,32-,33-,38-/m0/s1
InChIKey
NMSONEDMMWOOCC-PRSJUXBDSA-N
Compound name
(4S)-4-[[(2S)-2-acetamidobutanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.4081 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.41538 292.4
[M+Na]+ 923.39732 289.3
[M-H]- 899.40082 299.4
[M+NH4]+ 918.44192 294.8
[M+K]+ 939.37126 283.5
[M+H-H2O]+ 883.40536 267.0
[M+HCOO]- 945.40630 294.9
[M+CH3COO]- 959.42195 297.0
[M+Na-2H]- 921.38277 330.7
[M]+ 900.40755 333.0
[M]- 900.40865 333.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.