CID 514671

Schembl14602618

Structural Information

Molecular Formula
C34H41N5O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NCC=C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C34H41N5O5S/c1-6-18-35-32(43)29-34(4,5)45-20-39(29)33(44)28(40)26(19-22-12-8-7-9-13-22)37-31(42)27(21(2)3)38-30(41)25-17-16-23-14-10-11-15-24(23)36-25/h6-17,21,26-29,40H,1,18-20H2,2-5H3,(H,35,43)(H,37,42)(H,38,41)/t26-,27-,28-,29+/m0/s1
InChIKey
GSHVZUJHDFXQQG-XFTNXAEASA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

631.28284 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.29012 246.2
[M+Na]+ 654.27206 242.3
[M-H]- 630.27556 250.2
[M+NH4]+ 649.31666 246.7
[M+K]+ 670.24600 239.9
[M+H-H2O]+ 614.28010 237.5
[M+HCOO]- 676.28104 250.6
[M+CH3COO]- 690.29669 270.9
[M+Na-2H]- 652.25751 240.1
[M]+ 631.28229 246.4
[M]- 631.28339 246.4
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.