CID 476412

Skf108922

Structural Information

Molecular Formula
C34H48N4O8
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)O
InChI
InChI=1S/C34H48N4O8/c1-20(2)28(32(42)38-29(21(3)4)33(43)44)37-30(40)22(5)17-27(39)26(18-24-13-9-7-10-14-24)36-31(41)23(6)35-34(45)46-19-25-15-11-8-12-16-25/h7-16,20-23,26-29,39H,17-19H2,1-6H3,(H,35,45)(H,36,41)(H,37,40)(H,38,42)(H,43,44)/t22-,23+,26+,27+,28+,29+/m1/s1
InChIKey
WYBDJZHYBNEZBO-KIFMHGOHSA-N
Compound name
(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-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3472 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.35448 228.9
[M+Na]+ 663.33642 246.3
[M-H]- 639.33992 243.7
[M+NH4]+ 658.38102 243.7
[M+K]+ 679.31036 239.5
[M+H-H2O]+ 623.34446 245.2
[M+HCOO]- 685.34540 212.8
[M+CH3COO]- 699.36105 277.9
[M+Na-2H]- 661.32187 241.5
[M]+ 640.34665 220.4
[M]- 640.34775 220.4
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.