CID 501814

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-nh-ch(ipr)ch2oh

Structural Information

Molecular Formula
C35H44N4O9S2
SMILES
CC(C)C(CO)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H44N4O9S2/c1-22(2)27(17-40)38-34(44)29-19-49-21-39(29)35(45)32(42)26(16-23-10-5-4-6-11-23)37-33(43)28(20-50(3,46)47)36-31(41)18-48-30-15-9-13-24-12-7-8-14-25(24)30/h4-15,22,26-29,32,40,42H,16-21H2,1-3H3,(H,36,41)(H,37,43)(H,38,44)/t26-,27?,28-,29-,32-/m0/s1
InChIKey
HMKISKUDJKCDPE-CZTRDVQCSA-N
Compound name
(4R)-N-(1-hydroxy-3-methylbutan-2-yl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.25494 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.26222 253.9
[M+Na]+ 751.24416 244.8
[M-H]- 727.24766 255.5
[M+NH4]+ 746.28876 248.4
[M+K]+ 767.21810 245.4
[M+H-H2O]+ 711.25220 246.7
[M+HCOO]- 773.25314 251.2
[M+CH3COO]- 787.26879 280.4
[M+Na-2H]- 749.22961 272.0
[M]+ 728.25439 256.1
[M]- 728.25549 256.1
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.