CID 482910

Iqoa-val-apns(c=o)-[5-(r)-methyl-oxa]-nh-tert-butyl

Structural Information

Molecular Formula
C35H43N5O7
SMILES
C[C@H]1[C@H](N(CO1)C(=O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4)C(=O)NC(C)(C)C
InChI
InChI=1S/C35H43N5O7/c1-21(2)29(38-28(41)19-46-27-14-10-13-24-18-36-16-15-25(24)27)32(43)37-26(17-23-11-8-7-9-12-23)31(42)34(45)40-20-47-22(3)30(40)33(44)39-35(4,5)6/h7-16,18,21-22,26,29-30H,17,19-20H2,1-6H3,(H,37,43)(H,38,41)(H,39,44)/t22-,26-,29-,30-/m0/s1
InChIKey
UIAUFGQUPHVUGD-DAJOFOPLSA-N
Compound name
(4S,5S)-N-tert-butyl-3-[(3S)-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-2-oxo-4-phenylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.3162 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32348 251.2
[M+Na]+ 668.30542 246.5
[M-H]- 644.30892 257.9
[M+NH4]+ 663.35002 247.8
[M+K]+ 684.27936 248.1
[M+H-H2O]+ 628.31346 240.9
[M+HCOO]- 690.31440 259.5
[M+CH3COO]- 704.33005 278.0
[M+Na-2H]- 666.29087 245.6
[M]+ 645.31565 253.1
[M]- 645.31675 253.1
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.