CID 501837

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-pip-ome

Structural Information

Molecular Formula
C37H44N4O10S2
SMILES
COC(=O)[C@@H]1CCCCN1C(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C37H44N4O10S2/c1-50-37(47)29-16-8-9-18-40(29)35(45)30-21-52-23-41(30)36(46)33(43)27(19-24-11-4-3-5-12-24)39-34(44)28(22-53(2,48)49)38-32(42)20-51-31-17-10-14-25-13-6-7-15-26(25)31/h3-7,10-15,17,27-30,33,43H,8-9,16,18-23H2,1-2H3,(H,38,42)(H,39,44)/t27-,28-,29-,30-,33-/m0/s1
InChIKey
ZUYVFMHDJBWIPX-UGNXYXNMSA-N
Compound name
methyl (2S)-1-[(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carbonyl]piperidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.2499 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.25718 255.7
[M+Na]+ 791.23912 246.5
[M-H]- 767.24262 259.9
[M+NH4]+ 786.28372 247.8
[M+K]+ 807.21306 247.6
[M+H-H2O]+ 751.24716 248.2
[M+HCOO]- 813.24810 250.6
[M+CH3COO]- 827.26375 284.0
[M+Na-2H]- 789.22457 268.8
[M]+ 768.24935 256.7
[M]- 768.25045 256.7
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.