CID 507551

(4s)-4-[[(2s)-2-acetamido-3,3-diphenyl-propanoyl]amino]-5-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[(1r)-2-oxo-2-(phenethylamino)-1-(sulfanylmethyl)ethyl]amino]ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C42H53N5O7S
SMILES
CC(=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)NCCC4=CC=CC=C4
InChI
InChI=1S/C42H53N5O7S/c1-28(48)44-38(37(31-18-10-4-11-19-31)32-20-12-5-13-21-32)42(54)45-33(22-23-36(49)50)40(52)46-34(26-30-16-8-3-9-17-30)41(53)47-35(27-55)39(51)43-25-24-29-14-6-2-7-15-29/h2,4-7,10-15,18-21,30,33-35,37-38,55H,3,8-9,16-17,22-27H2,1H3,(H,43,51)(H,44,48)(H,45,54)(H,46,52)(H,47,53)(H,49,50)/t33-,34-,35-,38-/m0/s1
InChIKey
QMRAOZUQLFDJRG-RNHIQORTSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3666 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.37388 268.9
[M+Na]+ 794.35582 254.2
[M-H]- 770.35932 273.0
[M+NH4]+ 789.40042 258.8
[M+K]+ 810.32976 255.3
[M+H-H2O]+ 754.36386 257.2
[M+HCOO]- 816.36480 272.2
[M+CH3COO]- 830.38045 298.7
[M+Na-2H]- 792.34127 308.3
[M]+ 771.36605 264.1
[M]- 771.36715 264.1
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.