CID 487021

(2-isopropylthiazol-4-yl)methyl n-[(1s)-1-[[(1s,2r)-1-benzyl-3-[tert-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C32H51N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CSC(=N2)C(C)C)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C32H51N5O5S/c1-20(2)16-37(30(40)36-32(7,8)9)17-26(38)25(15-23-13-11-10-12-14-23)34-28(39)27(21(3)4)35-31(41)42-18-24-19-43-29(33-24)22(5)6/h10-14,19-22,25-27,38H,15-18H2,1-9H3,(H,34,39)(H,35,41)(H,36,40)/t25-,26+,27-/m0/s1
InChIKey
SRVJNQWEZRSLJJ-VJGNERBWSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.3611 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.36838 253.2
[M+Na]+ 640.35032 246.5
[M-H]- 616.35382 256.1
[M+NH4]+ 635.39492 253.8
[M+K]+ 656.32426 247.9
[M+H-H2O]+ 600.35836 243.9
[M+HCOO]- 662.35930 260.1
[M+CH3COO]- 676.37495 274.4
[M+Na-2H]- 638.33577 243.3
[M]+ 617.36055 257.7
[M]- 617.36165 257.7
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.