CID 466592

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

Structural Information

Molecular Formula
C37H54N4O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C37H54N4O8/c1-22(2)28(34(44)40-31(23(3)4)35(45)41-32(24(5)6)36(46)48-8)20-30(42)29(19-26-15-11-9-12-16-26)39-33(43)25(7)38-37(47)49-21-27-17-13-10-14-18-27/h9-18,22-25,28-32,42H,19-21H2,1-8H3,(H,38,47)(H,39,43)(H,40,44)(H,41,45)/t25-,28-,29-,30-,31-,32-/m0/s1
InChIKey
CDPJTRQCNNQPKS-YBEDAUBBSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-propan-2-ylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.39417 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.40145 238.8
[M+Na]+ 705.38339 257.1
[M-H]- 681.38689 254.4
[M+NH4]+ 700.42799 257.2
[M+K]+ 721.35733 252.0
[M+H-H2O]+ 665.39143 245.1
[M+HCOO]- 727.39237 221.0
[M+CH3COO]- 741.40802 287.6
[M+Na-2H]- 703.36884 233.3
[M]+ 682.39362 232.0
[M]- 682.39472 232.0
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.