CID 501801

1nap-o-ch2co-mta+(me)-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C37H49N4O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C[S+](C)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C37H48N4O6S2/c1-36(2,3)40-34(45)32-37(4,5)48-23-41(32)35(46)31(43)27(20-24-14-9-8-10-15-24)39-33(44)28(22-49(6)7)38-30(42)21-47-29-19-13-17-25-16-11-12-18-26(25)29/h8-19,27-28,31-32,43H,20-23H2,1-7H3,(H2-,38,39,40,42,44,45)/p+1/t27-,28-,31-,32+/m0/s1
InChIKey
QKXLUJFYVQRNIC-IQXRZRKZSA-O
Compound name
[(2R)-3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2-[(2-naphthalen-1-yloxyacetyl)amino]-3-oxopropyl]-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.3093 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.31658 257.1
[M+Na]+ 732.29852 249.9
[M-H]- 708.30202 260.1
[M+NH4]+ 727.34312 255.5
[M+K]+ 748.27246 243.2
[M+H-H2O]+ 692.30656 252.5
[M+HCOO]- 754.30750 254.5
[M+CH3COO]- 768.32315 272.8
[M+Na-2H]- 730.28397 257.1
[M]+ 709.30875 258.3
[M]- 709.30985 258.3
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.