CID 463427

Kni-548

Structural Information

Molecular Formula
C25H37N3O6S
SMILES
CC(C)C(CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)C(=O)O
InChI
InChI=1S/C25H37N3O6S/c1-15(2)17(24(33)34)12-20(29)26-18(11-16-9-7-6-8-10-16)21(30)23(32)28-14-35-13-19(28)22(31)27-25(3,4)5/h6-10,15,17-19,21,30H,11-14H2,1-5H3,(H,26,29)(H,27,31)(H,33,34)/t17?,18-,19-,21-/m0/s1
InChIKey
GCOZAAXCMBDRMX-JVLLYVMNSA-N
Compound name
4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-oxo-2-propan-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.2403 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.24758 220.7
[M+Na]+ 530.22952 216.6
[M-H]- 506.23302 221.1
[M+NH4]+ 525.27412 224.8
[M+K]+ 546.20346 216.0
[M+H-H2O]+ 490.23756 213.4
[M+HCOO]- 552.23850 224.4
[M+CH3COO]- 566.25415 242.4
[M+Na-2H]- 528.21497 211.5
[M]+ 507.23975 220.0
[M]- 507.24085 220.0
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.