CID 501816

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-nh-ch(sbu)ch2oh

Structural Information

Molecular Formula
C36H46N4O9S2
SMILES
CCC(C)C(CO)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C36H46N4O9S2/c1-4-23(2)28(18-41)39-35(45)30-20-50-22-40(30)36(46)33(43)27(17-24-11-6-5-7-12-24)38-34(44)29(21-51(3,47)48)37-32(42)19-49-31-16-10-14-25-13-8-9-15-26(25)31/h5-16,23,27-30,33,41,43H,4,17-22H2,1-3H3,(H,37,42)(H,38,44)(H,39,45)/t23?,27-,28?,29-,30-,33-/m0/s1
InChIKey
JZLUJEYGCOAFNF-CVJKBQEGSA-N
Compound name
(4R)-N-(1-hydroxy-3-methylpentan-2-yl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.2706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.27788 257.4
[M+Na]+ 765.25982 247.8
[M-H]- 741.26332 258.8
[M+NH4]+ 760.30442 251.3
[M+K]+ 781.23376 248.3
[M+H-H2O]+ 725.26786 250.0
[M+HCOO]- 787.26880 254.3
[M+CH3COO]- 801.28445 282.9
[M+Na-2H]- 763.24527 274.9
[M]+ 742.27005 259.9
[M]- 742.27115 259.9
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.