CID 501790

1nap-o-ch2co-sma-(2s, 3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C34H43N5O8S
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)N)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C34H43N5O8S/c1-34(2,3)38-32(43)27-16-10-18-39(27)33(44)30(41)25(19-22-11-5-4-6-12-22)37-31(42)26(21-48(35,45)46)36-29(40)20-47-28-17-9-14-23-13-7-8-15-24(23)28/h4-9,11-15,17,25-27,30,41H,10,16,18-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,43)(H2,35,45,46)/t25-,26-,27-,30-/m0/s1
InChIKey
APRNJJPPUJEVHS-YRUYCOJQSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-naphthalen-1-yloxyacetyl)amino]-3-sulfamoylpropanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.28326 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.29054 247.5
[M+Na]+ 704.27248 240.4
[M-H]- 680.27598 251.6
[M+NH4]+ 699.31708 244.1
[M+K]+ 720.24642 241.5
[M+H-H2O]+ 664.28052 239.1
[M+HCOO]- 726.28146 252.2
[M+CH3COO]- 740.29711 278.2
[M+Na-2H]- 702.25793 267.7
[M]+ 681.28271 247.4
[M]- 681.28381 247.4
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.