CID 481571

5-iqoa-asn-apns-dmt-nhtbu

Structural Information

Molecular Formula
C35H44N6O7S
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=CC4=C3C=CN=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C35H44N6O7S/c1-34(2,3)40-32(46)30-35(4,5)49-20-41(30)33(47)29(44)24(16-21-10-7-6-8-11-21)39-31(45)25(17-27(36)42)38-28(43)19-48-26-13-9-12-22-18-37-15-14-23(22)26/h6-15,18,24-25,29-30,44H,16-17,19-20H2,1-5H3,(H2,36,42)(H,38,43)(H,39,45)(H,40,46)/t24-,25-,29-,30+/m0/s1
InChIKey
RDHHXEPRNJGJIN-HWUWQJTLSA-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-isoquinolin-5-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.2992 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.30648 252.7
[M+Na]+ 715.28842 246.7
[M-H]- 691.29192 256.0
[M+NH4]+ 710.33302 250.0
[M+K]+ 731.26236 247.7
[M+H-H2O]+ 675.29646 244.8
[M+HCOO]- 737.29740 256.1
[M+CH3COO]- 751.31305 282.8
[M+Na-2H]- 713.27387 267.5
[M]+ 692.29865 283.2
[M]- 692.29975 283.2
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.