CID 482911

Iqoa-val-apns(choh)-(5,5-dimethyl-thz)-nh-tert-butyl

Structural Information

Molecular Formula
C35H45N5O6S
SMILES
C[C@H]1[C@H](N(CS1)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/C35H45N5O6S/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
ILSHKCNLGRHMFE-PQLQJBGUSA-N
Compound name
(4R,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-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.3091 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.31638 251.3
[M+Na]+ 686.29832 245.5
[M-H]- 662.30182 255.3
[M+NH4]+ 681.34292 248.6
[M+K]+ 702.27226 245.0
[M+H-H2O]+ 646.30636 242.4
[M+HCOO]- 708.30730 254.0
[M+CH3COO]- 722.32295 276.7
[M+Na-2H]- 684.28377 245.7
[M]+ 663.30855 252.9
[M]- 663.30965 252.9
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.