CID 466590

(s)-2-{(s)-2-[(2r,4s,5s)-5-((s)-2-benzyloxycarbonylamino-propanoylamino)-4-hydroxy-2-methyl-6-phenyl-hexanoylamino]-3-methyl-butanoylamino}-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C35H50N4O8
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C35H50N4O8/c1-21(2)29(33(43)39-30(22(3)4)34(44)46-7)38-31(41)23(5)18-28(40)27(19-25-14-10-8-11-15-25)37-32(42)24(6)36-35(45)47-20-26-16-12-9-13-17-26/h8-17,21-24,27-30,40H,18-20H2,1-7H3,(H,36,45)(H,37,42)(H,38,41)(H,39,43)/t23-,24+,27+,28+,29+,30+/m1/s1
InChIKey
OXOWOCPFNWAZKE-JAYDILGYSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.36285 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.37013 234.3
[M+Na]+ 677.35207 252.6
[M-H]- 653.35557 249.4
[M+NH4]+ 672.39667 251.4
[M+K]+ 693.32601 246.0
[M+H-H2O]+ 637.36011 249.8
[M+HCOO]- 699.36105 219.5
[M+CH3COO]- 713.37670 281.6
[M+Na-2H]- 675.33752 228.7
[M]+ 654.36230 227.1
[M]- 654.36340 227.1
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.