CID 484222

(1s,3as,7ar)-2-[(2s,3s)-3-(quinol-2-ylcarbonyl-l-asparaginyl)amino-2-hydroxy-4-phenylbutanoyl]-octahydroisoindole-1-n'-t-butylcarboxamide

Structural Information

Molecular Formula
C38H47N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1[C@@H]2CCCC[C@@H]2CN1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H47N5O6/c1-38(2,3)42-36(48)32-28-16-10-9-15-27(28)22-43(32)37(49)33(45)29(19-23-11-5-4-6-12-23)40-35(47)30(21-31(39)44)41-34(46)26-18-17-24-13-7-8-14-25(24)20-26/h4-8,11-14,17-18,20,27-30,32-33,45H,9-10,15-16,19,21-22H2,1-3H3,(H2,39,44)(H,40,47)(H,41,46)(H,42,48)/t27-,28-,29+,30+,32+,33+/m1/s1
InChIKey
WGWYFQBDSYIEJF-UDBKTPGDSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(1S,3aS,7aR)-1-(tert-butylcarbamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(naphthalene-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.35266 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.35994 247.5
[M+Na]+ 692.34188 239.1
[M-H]- 668.34538 251.9
[M+NH4]+ 687.38648 245.0
[M+K]+ 708.31582 239.3
[M+H-H2O]+ 652.34992 238.4
[M+HCOO]- 714.35086 252.3
[M+CH3COO]- 728.36651 283.3
[M+Na-2H]- 690.32733 241.5
[M]+ 669.35211 240.8
[M]- 669.35321 240.8
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.