CID 501825

1nap-o-ch2co-msa-(2s,3s)-ahpba-pro-nh-ph(o-oh)

Structural Information

Molecular Formula
C37H40N4O9S
SMILES
CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NC3=CC=CC=C3O)O)NC(=O)COC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C37H40N4O9S/c1-51(48,49)23-29(38-33(43)22-50-32-19-9-14-25-13-5-6-15-26(25)32)35(45)40-28(21-24-11-3-2-4-12-24)34(44)37(47)41-20-10-17-30(41)36(46)39-27-16-7-8-18-31(27)42/h2-9,11-16,18-19,28-30,34,42,44H,10,17,20-23H2,1H3,(H,38,43)(H,39,46)(H,40,45)/t28-,29-,30-,34-/m0/s1
InChIKey
JZEBNVRXYXUPCS-DCMQHHMNSA-N
Compound name
(2S)-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.2516 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.25888 251.6
[M+Na]+ 739.24082 244.5
[M-H]- 715.24432 258.0
[M+NH4]+ 734.28542 245.9
[M+K]+ 755.21476 245.1
[M+H-H2O]+ 699.24886 242.0
[M+HCOO]- 761.24980 256.2
[M+CH3COO]- 775.26545 279.9
[M+Na-2H]- 737.22627 272.5
[M]+ 716.25105 252.0
[M]- 716.25215 252.0
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.