CID 481569

2-biphe-asn-apns-dmt-nhtbu

Structural Information

Molecular Formula
C38H47N5O7S
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=C3C4=CC=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C38H47N5O7S/c1-37(2,3)42-35(48)33-38(4,5)51-23-43(33)36(49)32(46)27(20-24-14-8-6-9-15-24)41-34(47)28(21-30(39)44)40-31(45)22-50-29-19-13-12-18-26(29)25-16-10-7-11-17-25/h6-19,27-28,32-33,46H,20-23H2,1-5H3,(H2,39,44)(H,40,45)(H,41,47)(H,42,48)/t27-,28-,32-,33+/m0/s1
InChIKey
PCBUIYDCFSAKQW-LCAOSWTRSA-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-(2-phenylphenoxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.31964 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.32692 261.7
[M+Na]+ 740.30886 254.5
[M-H]- 716.31236 268.1
[M+NH4]+ 735.35346 258.0
[M+K]+ 756.28280 255.3
[M+H-H2O]+ 700.31690 252.8
[M+HCOO]- 762.31784 266.9
[M+CH3COO]- 776.33349 286.6
[M+Na-2H]- 738.29431 279.0
[M]+ 717.31909 261.8
[M]- 717.32019 261.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.