CID 482909

Iqoa-val-apns(choh)-[5-(r)-methyl-oxa]-nh-tert-butyl

Structural Information

Molecular Formula
C35H45N5O7
SMILES
C[C@H]1[C@H](N(CO1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C35H45N5O7/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/h7-16,18,21-22,26,29-31,42H,17,19-20H2,1-6H3,(H,37,43)(H,38,41)(H,39,44)/t22-,26-,29-,30-,31-/m0/s1
InChIKey
PIDDKLQNELBWEW-PQLQJBGUSA-N
Compound name
(4S,5S)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.3319 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33918 251.3
[M+Na]+ 670.32112 245.9
[M-H]- 646.32462 256.7
[M+NH4]+ 665.36572 247.3
[M+K]+ 686.29506 247.6
[M+H-H2O]+ 630.32916 241.3
[M+HCOO]- 692.33010 258.1
[M+CH3COO]- 706.34575 276.8
[M+Na-2H]- 668.30657 245.5
[M]+ 647.33135 252.2
[M]- 647.33245 252.2
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.