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

literature stripe

Patent stripe

patents stripe