CID 507565

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[(1r)-2-oxo-2-(2-phenylpropylamino)-1-(sulfanylmethyl)ethyl]amino]ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C52H67N7O13S
SMILES
CC(CNC(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C52H67N7O13S/c1-31(34-17-9-4-10-18-34)29-53-47(67)41(30-73)58-50(70)39(27-33-15-7-3-8-16-33)57-48(68)37(23-25-42(61)62)56-52(72)46(45(35-19-11-5-12-20-35)36-21-13-6-14-22-36)59-49(69)38(24-26-43(63)64)55-51(71)40(28-44(65)66)54-32(2)60/h4-6,9-14,17-22,31,33,37-41,45-46,73H,3,7-8,15-16,23-30H2,1-2H3,(H,53,67)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t31?,37-,38-,39-,40-,41-,46-/m0/s1
InChIKey
KMHHGMOTKNBXOW-GQIXRCJMSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylpropylamino)-3-sulfanylpropan-2-yl]amino]propan-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

0
References

0
Patents

1029.4518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.4591 313.7
[M+Na]+ 1052.4410 312.2
[M-H]- 1028.4445 322.9
[M+NH4]+ 1047.4856 317.3
[M+K]+ 1068.4150 305.8
[M+H-H2O]+ 1012.4491 287.4
[M+HCOO]- 1074.4500 316.7
[M+CH3COO]- 1088.4657 318.2
[M+Na-2H]- 1050.4265 354.1
[M]+ 1029.4513 361.7
[M]- 1029.4523 361.7
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.