CID 456040

Noa-asn-apns-dmt-nh-tbu

Structural Information

Molecular Formula
C36H45N5O7S
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=CC=CC=C43)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C36H45N5O7S/c1-35(2,3)40-33(46)31-36(4,5)49-21-41(31)34(47)30(44)25(18-22-12-7-6-8-13-22)39-32(45)26(19-28(37)42)38-29(43)20-48-27-17-11-15-23-14-9-10-16-24(23)27/h6-17,25-26,30-31,44H,18-21H2,1-5H3,(H2,37,42)(H,38,43)(H,39,45)(H,40,46)/t25-,26-,30-,31+/m0/s1
InChIKey
UFSMRNQSQSGJII-QYRZKEDASA-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-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

48
Patents

691.30396 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.31124 255.5
[M+Na]+ 714.29318 249.2
[M-H]- 690.29668 259.5
[M+NH4]+ 709.33778 254.1
[M+K]+ 730.26712 250.1
[M+H-H2O]+ 674.30122 247.9
[M+HCOO]- 736.30216 259.6
[M+CH3COO]- 750.31781 283.1
[M+Na-2H]- 712.27863 272.6
[M]+ 691.30341 256.5
[M]- 691.30451 256.5
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

patents stripe