CID 501830

1nap-o-ch2co-msa-(2s,3s)-ahpba-hyp(et)-nh-tbu

Structural Information

Molecular Formula
C37H48N4O9S
SMILES
CCOC1C[C@H](N(C1)C(=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)C(=O)NC(C)(C)C
InChI
InChI=1S/C37H48N4O9S/c1-6-49-26-20-30(35(45)40-37(2,3)4)41(21-26)36(46)33(43)28(19-24-13-8-7-9-14-24)39-34(44)29(23-51(5,47)48)38-32(42)22-50-31-18-12-16-25-15-10-11-17-27(25)31/h7-18,26,28-30,33,43H,6,19-23H2,1-5H3,(H,38,42)(H,39,44)(H,40,45)/t26?,28-,29-,30-,33-/m0/s1
InChIKey
PZNUFFLLYWPZCX-HKCORRPOSA-N
Compound name
(2S)-N-tert-butyl-4-ethoxy-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.3142 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.32148 260.5
[M+Na]+ 747.30342 253.3
[M-H]- 723.30692 264.9
[M+NH4]+ 742.34802 256.0
[M+K]+ 763.27736 254.9
[M+H-H2O]+ 707.31146 252.0
[M+HCOO]- 769.31240 263.9
[M+CH3COO]- 783.32805 284.6
[M+Na-2H]- 745.28887 273.0
[M]+ 724.31365 264.6
[M]- 724.31475 264.6
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.