CID 507561

(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-(p-tolyl)ethylamino]-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
CC1=CC=C(C=C1)CCNC(=O)[C@H](CS)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C52H67N7O13S/c1-31-18-20-33(21-19-31)26-27-53-47(67)41(30-73)58-50(70)39(28-34-12-6-3-7-13-34)57-48(68)37(22-24-42(61)62)56-52(72)46(45(35-14-8-4-9-15-35)36-16-10-5-11-17-36)59-49(69)38(23-25-43(63)64)55-51(71)40(29-44(65)66)54-32(2)60/h4-5,8-11,14-21,34,37-41,45-46,73H,3,6-7,12-13,22-30H2,1-2H3,(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)/t37-,38-,39-,40-,41-,46-/m0/s1
InChIKey
RRFTYWMBFMRGRY-HWEVAMLISA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-[2-(4-methylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-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

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 315.0
[M+Na]+ 1052.4410 313.9
[M-H]- 1028.4445 323.7
[M+NH4]+ 1047.4856 318.6
[M+K]+ 1068.4150 307.3
[M+H-H2O]+ 1012.4491 289.1
[M+HCOO]- 1074.4500 317.9
[M+CH3COO]- 1088.4657 319.4
[M+Na-2H]- 1050.4265 355.2
[M]+ 1029.4513 361.9
[M]- 1029.4523 361.9
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.