CID 484221

(1s,3s,5s)-n-[(2s,3s)-3-(2-(naphth-1-yloxy)-ethanoyl-l-asparaginyl)amino-2-hydroxy-4-phenylbutanoyl]-2-azabicyclo[3.3.0]octane-3-n'-t-butylcarboxamide

Structural Information

Molecular Formula
C38H47N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C38H47N5O7/c1-38(2,3)42-36(48)30-20-25-15-9-17-29(25)43(30)37(49)34(46)27(19-23-11-5-4-6-12-23)41-35(47)28(21-32(39)44)40-33(45)22-50-31-18-10-14-24-13-7-8-16-26(24)31/h4-8,10-14,16,18,25,27-30,34,46H,9,15,17,19-22H2,1-3H3,(H2,39,44)(H,40,45)(H,41,47)(H,42,48)/t25-,27-,28-,29-,30-,34-/m0/s1
InChIKey
WTGQNAZEDJAUAW-SUFHHUJESA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.34753 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.35481 251.2
[M+Na]+ 708.33675 242.7
[M-H]- 684.34025 256.8
[M+NH4]+ 703.38135 249.9
[M+K]+ 724.31069 244.2
[M+H-H2O]+ 668.34479 243.3
[M+HCOO]- 730.34573 258.4
[M+CH3COO]- 744.36138 284.3
[M+Na-2H]- 706.32220 272.7
[M]+ 685.34698 286.1
[M]- 685.34808 286.1
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.