CID 456041

Noa-mta-apns-dmt-nh-tbu

Structural Information

Molecular Formula
C36H46N4O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C36H46N4O6S2/c1-35(2,3)39-33(44)31-36(4,5)48-22-40(31)34(45)30(42)26(19-23-13-8-7-9-14-23)38-32(43)27(21-47-6)37-29(41)20-46-28-18-12-16-24-15-10-11-17-25(24)28/h7-18,26-27,30-31,42H,19-22H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t26-,27-,30-,31+/m0/s1
InChIKey
LCLFYHOABAWCFK-QQPIMWAISA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

694.2859 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.29318 255.8
[M+Na]+ 717.27512 250.4
[M-H]- 693.27862 259.0
[M+NH4]+ 712.31972 255.4
[M+K]+ 733.24906 248.5
[M+H-H2O]+ 677.28316 248.7
[M+HCOO]- 739.28410 255.0
[M+CH3COO]- 753.29975 277.9
[M+Na-2H]- 715.26057 253.9
[M]+ 694.28535 259.3
[M]- 694.28645 259.3
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

No patent data available for this compound.