CID 5482389

(2s)-n-[(1s,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s)-3-methyl-2-[[(2s)-2-(p-tolylcarbamoylamino)propanoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[(2s)-2-(p-tolylcarbamoylamino)propanoyl]amino]butanamide

Structural Information

Molecular Formula
C50H66N8O8
SMILES
CC1=CC=C(C=C1)NC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(C([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)NC4=CC=C(C=C4)C)O)O
InChI
InChI=1S/C50H66N8O8/c1-29(2)41(57-45(61)33(7)51-49(65)53-37-23-19-31(5)20-24-37)47(63)55-39(27-35-15-11-9-12-16-35)43(59)44(60)40(28-36-17-13-10-14-18-36)56-48(64)42(30(3)4)58-46(62)34(8)52-50(66)54-38-25-21-32(6)22-26-38/h9-26,29-30,33-34,39-44,59-60H,27-28H2,1-8H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H2,51,53,65)(H2,52,54,66)/t33-,34-,39-,40-,41-,42-,43?,44?/m0/s1
InChIKey
XNKDBSXPCGCARZ-OINIAWQWSA-N
Compound name
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.50037 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.50765 304.2
[M+Na]+ 929.48959 306.0
[M-H]- 905.49309 313.1
[M+NH4]+ 924.53419 309.2
[M+K]+ 945.46353 299.2
[M+H-H2O]+ 889.49763 278.7
[M+HCOO]- 951.49857 308.8
[M+CH3COO]- 965.51422 310.5
[M+Na-2H]- 927.47504 346.3
[M]+ 906.49982 358.6
[M]- 906.50092 358.6
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.