CID 501835

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-phg-nh2

Structural Information

Molecular Formula
C38H41N5O9S2
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)N[C@@H](C3=CC=CC=C3)C(=O)N)O)NC(=O)COC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C38H41N5O9S2/c1-54(50,51)22-29(40-32(44)20-52-31-18-10-16-25-13-8-9-17-27(25)31)36(47)41-28(19-24-11-4-2-5-12-24)34(45)38(49)43-23-53-21-30(43)37(48)42-33(35(39)46)26-14-6-3-7-15-26/h2-18,28-30,33-34,45H,19-23H2,1H3,(H2,39,46)(H,40,44)(H,41,47)(H,42,48)/t28-,29-,30-,33-,34-/m0/s1
InChIKey
YXULLHNYLICVPS-WDEDYMKJSA-N
Compound name
(4R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-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

775.23456 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.24184 259.2
[M+Na]+ 798.22378 267.3
[M-H]- 774.22728 264.4
[M+NH4]+ 793.26838 265.1
[M+K]+ 814.19772 259.5
[M+H-H2O]+ 758.23182 238.5
[M+HCOO]- 820.23276 265.9
[M+CH3COO]- 834.24841 290.8
[M+Na-2H]- 796.20923 283.8
[M]+ 775.23401 306.5
[M]- 775.23511 306.5
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.