CID 482907

Iqoa-val-apns(c=o)-oxa-nh-tert-butyl

Structural Information

Molecular Formula
C34H41N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)N2COC[C@H]2C(=O)NC(C)(C)C)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C34H41N5O7/c1-21(2)29(37-28(40)19-46-27-13-9-12-23-17-35-15-14-24(23)27)32(43)36-25(16-22-10-7-6-8-11-22)30(41)33(44)39-20-45-18-26(39)31(42)38-34(3,4)5/h6-15,17,21,25-26,29H,16,18-20H2,1-5H3,(H,36,43)(H,37,40)(H,38,42)/t25-,26-,29-/m0/s1
InChIKey
YQDIKAUZKAZOAH-ZEZDXWPOSA-N
Compound name
(4S)-N-tert-butyl-3-[(3S)-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-2-oxo-4-phenylbutanoyl]-1,3-oxazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.3006 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.30788 246.1
[M+Na]+ 654.28982 241.0
[M-H]- 630.29332 252.6
[M+NH4]+ 649.33442 243.0
[M+K]+ 670.26376 242.7
[M+H-H2O]+ 614.29786 235.6
[M+HCOO]- 676.29880 254.8
[M+CH3COO]- 690.31445 273.8
[M+Na-2H]- 652.27527 241.7
[M]+ 631.30005 247.2
[M]- 631.30115 247.2
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.