CID 501855

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

Structural Information

Molecular Formula
C37H48N4O8S
SMILES
CC1(CCN([C@@H]1C(=O)NC(C)(C)C)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
InChI
InChI=1S/C37H48N4O8S/c1-36(2,3)40-34(45)32-37(4,5)19-20-41(32)35(46)31(43)27(21-24-13-8-7-9-14-24)39-33(44)28(23-50(6,47)48)38-30(42)22-49-29-18-12-16-25-15-10-11-17-26(25)29/h7-18,27-28,31-32,43H,19-23H2,1-6H3,(H,38,42)(H,39,44)(H,40,45)/t27-,28-,31-,32+/m0/s1
InChIKey
DFUNLPMVAZEMBL-IQXRZRKZSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.3193 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.32658 258.5
[M+Na]+ 731.30852 252.9
[M-H]- 707.31202 263.0
[M+NH4]+ 726.35312 256.9
[M+K]+ 747.28246 254.0
[M+H-H2O]+ 691.31656 251.3
[M+HCOO]- 753.31750 261.7
[M+CH3COO]- 767.33315 281.8
[M+Na-2H]- 729.29397 257.5
[M]+ 708.31875 262.0
[M]- 708.31985 262.0
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.