CID 501502

(3s)-3-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamidobutanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C45H58F2N6O13
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)C(=O)O)NC(=O)C
InChI
InChI=1S/C45H58F2N6O13/c1-3-29(48-25(2)54)40(60)49-31(20-22-36(57)58)42(62)53-38(37(27-15-9-5-10-16-27)28-17-11-6-12-18-28)44(64)50-30(19-21-35(55)56)41(61)52-33(23-26-13-7-4-8-14-26)43(63)51-32(24-34(46)47)39(59)45(65)66/h5-6,9-12,15-18,26,29-34,37-38H,3-4,7-8,13-14,19-24H2,1-2H3,(H,48,54)(H,49,60)(H,50,64)(H,51,63)(H,52,61)(H,53,62)(H,55,56)(H,57,58)(H,65,66)/t29-,30-,31-,32-,33-,38-/m0/s1
InChIKey
POUZPTDGGVKZEF-PRSJUXBDSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

928.403 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.41028 296.0
[M+Na]+ 951.39222 292.0
[M-H]- 927.39572 303.7
[M+NH4]+ 946.43682 298.3
[M+K]+ 967.36616 286.0
[M+H-H2O]+ 911.40026 270.2
[M+HCOO]- 973.40120 298.2
[M+CH3COO]- 987.41685 300.3
[M+Na-2H]- 949.37767 334.6
[M]+ 928.40245 336.2
[M]- 928.40355 336.2
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.