CID 501834

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

Structural Information

Molecular Formula
C38H42N4O9S2
SMILES
CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(CO)C3=CC=CC=C3)O)NC(=O)COC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C38H42N4O9S2/c1-53(49,50)23-31(39-34(44)21-51-33-18-10-16-26-13-8-9-17-28(26)33)36(46)40-29(19-25-11-4-2-5-12-25)35(45)38(48)42-24-52-22-32(42)37(47)41-30(20-43)27-14-6-3-7-15-27/h2-18,29-32,35,43,45H,19-24H2,1H3,(H,39,44)(H,40,46)(H,41,47)/t29-,30?,31-,32-,35-/m0/s1
InChIKey
SMVMJNNVFRSANC-QLVRCQPBSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-N-(2-hydroxy-1-phenylethyl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.2393 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.24658 255.9
[M+Na]+ 785.22852 246.9
[M-H]- 761.23202 260.4
[M+NH4]+ 780.27312 248.5
[M+K]+ 801.20246 246.9
[M+H-H2O]+ 745.23656 247.8
[M+HCOO]- 807.23750 254.7
[M+CH3COO]- 821.25315 283.9
[M+Na-2H]- 783.21397 278.2
[M]+ 762.23875 257.0
[M]- 762.23985 257.0
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.