CID 15954148

Mcl-ph-o-ch2-co-asn-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C32H42ClN5O7S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC(=CC=C3)Cl)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C32H42ClN5O7S/c1-31(2,3)37-29(43)27-32(4,5)46-18-38(27)30(44)26(41)22(14-19-10-7-6-8-11-19)36-28(42)23(16-24(34)39)35-25(40)17-45-21-13-9-12-20(33)15-21/h6-13,15,22-23,26-27,41H,14,16-18H2,1-5H3,(H2,34,39)(H,35,40)(H,36,42)(H,37,43)/t22-,23-,26-,27+/m0/s1
InChIKey
MZWNXPOZYGGVOP-PHIRODEFSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.2493 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.25658 250.3
[M+Na]+ 698.23852 245.7
[M-H]- 674.24202 254.9
[M+NH4]+ 693.28312 250.3
[M+K]+ 714.21246 245.5
[M+H-H2O]+ 658.24656 244.1
[M+HCOO]- 720.24750 252.5
[M+CH3COO]- 734.26315 276.9
[M+Na-2H]- 696.22397 244.5
[M]+ 675.24875 253.8
[M]- 675.24985 253.8
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.