CID 451594

126380-02-7

Structural Information

Molecular Formula
C34H48N4O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=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/C34H48N4O8/c1-21(2)29(32(42)38-30(22(3)4)33(43)45-6)37-28(40)18-17-27(39)26(19-24-13-9-7-10-14-24)36-31(41)23(5)35-34(44)46-20-25-15-11-8-12-16-25/h7-16,21-23,26-27,29-30,39H,17-20H2,1-6H3,(H,35,44)(H,36,41)(H,37,40)(H,38,42)/t23-,26-,27-,29-,30-/m0/s1
InChIKey
UXNIFTCWMPGHCU-GKORLBRISA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-4-hydroxy-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

4
References

3
Patents

640.3472 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.35448 232.7
[M+Na]+ 663.33642 250.8
[M-H]- 639.33992 247.0
[M+NH4]+ 658.38102 248.4
[M+K]+ 679.31036 251.7
[M+H-H2O]+ 623.34446 246.0
[M+HCOO]- 685.34540 220.5
[M+CH3COO]- 699.36105 278.2
[M+Na-2H]- 661.32187 244.4
[M]+ 640.34665 225.1
[M]- 640.34775 225.1
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.