CID 501839

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

Structural Information

Molecular Formula
C36H46N4O6S
SMILES
CC[C@@H](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/C36H46N4O6S/c1-6-23(2)31(38-30(41)20-46-29-18-12-16-25-15-10-11-17-26(25)29)34(44)37-27(19-24-13-8-7-9-14-24)32(42)35(45)40-22-47-21-28(40)33(43)39-36(3,4)5/h7-18,23,27-28,31-32,42H,6,19-22H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t23-,27+,28+,31+,32+/m1/s1
InChIKey
BNYCROMRZBHHON-NATQRSSTSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S,3R)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]pentanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.3138 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.32108 253.0
[M+Na]+ 685.30302 246.0
[M-H]- 661.30652 257.4
[M+NH4]+ 680.34762 251.3
[M+K]+ 701.27696 245.4
[M+H-H2O]+ 645.31106 244.1
[M+HCOO]- 707.31200 256.5
[M+CH3COO]- 721.32765 275.5
[M+Na-2H]- 683.28847 247.0
[M]+ 662.31325 253.9
[M]- 662.31435 253.9
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.