CID 501803

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

Structural Information

Molecular Formula
C35H45N5O7S
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)CNC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H45N5O7S/c1-35(2,3)39-33(44)29-18-11-19-40(29)34(45)31(42)27(20-23-12-6-5-7-13-23)38-32(43)28(22-48(4,46)47)37-30(41)21-36-26-17-10-15-24-14-8-9-16-25(24)26/h5-10,12-17,27-29,31,36,42H,11,18-22H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t27-,28-,29-,31-/m0/s1
InChIKey
DISODVQXFXQWMG-KECWCRPSSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.30396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.31124 249.8
[M+Na]+ 702.29318 242.8
[M-H]- 678.29668 254.3
[M+NH4]+ 697.33778 246.9
[M+K]+ 718.26712 242.9
[M+H-H2O]+ 662.30122 241.3
[M+HCOO]- 724.30216 254.6
[M+CH3COO]- 738.31781 278.9
[M+Na-2H]- 700.27863 249.0
[M]+ 679.30341 249.6
[M]- 679.30451 249.6
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.