CID 501854

1nap-o-ch2co-aca-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C35H42N4O7S
SMILES
CC(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C35H42N4O7S/c1-22(40)17-27(36-30(41)19-46-29-16-10-14-24-13-8-9-15-25(24)29)32(43)37-26(18-23-11-6-5-7-12-23)31(42)34(45)39-21-47-20-28(39)33(44)38-35(2,3)4/h5-16,26-28,31,42H,17-21H2,1-4H3,(H,36,41)(H,37,43)(H,38,44)/t26-,27-,28-,31-/m0/s1
InChIKey
LJBKKTVEUZOXQL-KFZSMJGVSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxopentanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.2774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.28468 250.5
[M+Na]+ 685.26662 243.7
[M-H]- 661.27012 255.0
[M+NH4]+ 680.31122 248.5
[M+K]+ 701.24056 243.7
[M+H-H2O]+ 645.27466 241.7
[M+HCOO]- 707.27560 254.7
[M+CH3COO]- 721.29125 274.4
[M+Na-2H]- 683.25207 245.5
[M]+ 662.27685 251.7
[M]- 662.27795 251.7
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.