CID 5480851

Compound with methanol

Structural Information

Molecular Formula
C37H54N4O8
SMILES
CCC[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/C37H54N4O8/c1-8-15-28(34(44)40-31(23(2)3)35(45)41-32(24(4)5)36(46)48-7)21-30(42)29(20-26-16-11-9-12-17-26)39-33(43)25(6)38-37(47)49-22-27-18-13-10-14-19-27/h9-14,16-19,23-25,28-32,42H,8,15,20-22H2,1-7H3,(H,38,47)(H,39,43)(H,40,44)(H,41,45)/t25-,28+,29-,30-,31-,32-/m0/s1
InChIKey
IFOCKTRSJOLRSQ-FTSFTXCASA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-propylhexanoyl]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

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.40145 240.4
[M+Na]+ 705.38339 258.4
[M-H]- 681.38689 254.8
[M+NH4]+ 700.42799 257.4
[M+K]+ 721.35733 252.5
[M+H-H2O]+ 665.39143 246.1
[M+HCOO]- 727.39237 224.7
[M+CH3COO]- 741.40802 286.8
[M+Na-2H]- 703.36884 234.0
[M]+ 682.39362 233.2
[M]- 682.39472 233.2
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.