CID 501811

2nap-o-ch2co-msa-(2s,3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C35H44N4O8S
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H44N4O8S/c1-35(2,3)38-33(43)29-15-10-18-39(29)34(44)31(41)27(19-23-11-6-5-7-12-23)37-32(42)28(22-48(4,45)46)36-30(40)21-47-26-17-16-24-13-8-9-14-25(24)20-26/h5-9,11-14,16-17,20,27-29,31,41H,10,15,18-19,21-22H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t27-,28-,29-,31-/m0/s1
InChIKey
ONCJJDJGGCOXBO-KECWCRPSSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-2-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.28796 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.29524 250.9
[M+Na]+ 703.27718 244.4
[M-H]- 679.28068 255.5
[M+NH4]+ 698.32178 248.2
[M+K]+ 719.25112 245.0
[M+H-H2O]+ 663.28522 242.6
[M+HCOO]- 725.28616 254.9
[M+CH3COO]- 739.30181 275.6
[M+Na-2H]- 701.26263 249.3
[M]+ 680.28741 252.8
[M]- 680.28851 252.8
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.