CID 501824

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

Structural Information

Molecular Formula
C39H50N4O8S
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C39H50N4O8S/c1-39(2,3)42-37(47)32-22-27-16-9-11-19-31(27)43(32)38(48)35(45)29(21-25-13-6-5-7-14-25)41-36(46)30(24-52(4,49)50)40-34(44)23-51-33-20-12-17-26-15-8-10-18-28(26)33/h5-8,10,12-15,17-18,20,27,29-32,35,45H,9,11,16,19,21-24H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t27?,29-,30-,31?,32-,35-/m0/s1
InChIKey
YHIKLNGLMSUSSQ-YSLAVOFHSA-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]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.33496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.34224 257.2
[M+Na]+ 757.32418 248.5
[M-H]- 733.32768 260.9
[M+NH4]+ 752.36878 252.9
[M+K]+ 773.29812 249.6
[M+H-H2O]+ 717.33222 249.5
[M+HCOO]- 779.33316 256.5
[M+CH3COO]- 793.34881 287.0
[M+Na-2H]- 755.30963 256.0
[M]+ 734.33441 257.0
[M]- 734.33551 257.0
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.