CID 503475

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-2-[[(1r)-3-(benzylamino)-2,3-dioxo-1-(sulfanylmethyl)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
C51H63N7O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)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](CS)C(=O)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C51H63N7O14S/c1-30(59)53-38(27-42(64)65)49(70)54-36(23-25-41(62)63)47(68)58-44(43(33-18-10-4-11-19-33)34-20-12-5-13-21-34)50(71)55-35(22-24-40(60)61)46(67)56-37(26-31-14-6-2-7-15-31)48(69)57-39(29-73)45(66)51(72)52-28-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-39,43-44,73H,2,6-7,14-15,22-29H2,1H3,(H,52,72)(H,53,59)(H,54,70)(H,55,71)(H,56,67)(H,57,69)(H,58,68)(H,60,61)(H,62,63)(H,64,65)/t35-,36-,37-,38-,39-,44-/m0/s1
InChIKey
HFBBIWFUQKFYRG-JNLIVQRCSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-4-(benzylamino)-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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

1029.4154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.4227 311.6
[M+Na]+ 1052.4046 309.4
[M-H]- 1028.4081 320.8
[M+NH4]+ 1047.4492 314.9
[M+K]+ 1068.3786 303.4
[M+H-H2O]+ 1012.4127 285.3
[M+HCOO]- 1074.4136 314.3
[M+CH3COO]- 1088.4293 315.9
[M+Na-2H]- 1050.3901 351.5
[M]+ 1029.4149 357.8
[M]- 1029.4159 357.8
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.