CID 482906

Iqoa-val-apns(choh)-oxa-nh-tert-butyl

Structural Information

Molecular Formula
C34H43N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2COC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C34H43N5O7/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/h6-15,17,21,25-26,29-30,41H,16,18-20H2,1-5H3,(H,36,43)(H,37,40)(H,38,42)/t25-,26-,29-,30-/m0/s1
InChIKey
BGSCVWKBOMQFHI-ATACATFBSA-N
Compound name
(4S)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]-1,3-oxazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.3162 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.32348 246.1
[M+Na]+ 656.30542 240.2
[M-H]- 632.30892 251.3
[M+NH4]+ 651.35002 242.3
[M+K]+ 672.27936 242.0
[M+H-H2O]+ 616.31346 235.9
[M+HCOO]- 678.31440 253.2
[M+CH3COO]- 692.33005 272.6
[M+Na-2H]- 654.29087 241.4
[M]+ 633.31565 246.2
[M]- 633.31675 246.2
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.