CID 5312150

Sr120819a

Structural Information

Molecular Formula
C43H54N6O4S
SMILES
CN(C)CC1CCC(CC1)CN=C(C2=CC=C(C=C2)C[C@H](C(=O)N3CCCC3)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC6=CC=CC=C6C=C5)N
InChI
InChI=1S/C43H54N6O4S/c1-48(2)30-34-16-14-33(15-17-34)29-45-41(44)36-20-18-32(19-21-36)27-40(43(51)49-24-8-9-25-49)46-42(50)39(26-31-10-4-3-5-11-31)47-54(52,53)38-23-22-35-12-6-7-13-37(35)28-38/h3-7,10-13,18-23,28,33-34,39-40,47H,8-9,14-17,24-27,29-30H2,1-2H3,(H2,44,45)(H,46,50)/t33?,34?,39-,40-/m1/s1
InChIKey
GKKPXBHNFVDHAQ-USNYZCROSA-N
Compound name
(2R)-N-[(2R)-3-[4-[N'-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]carbamimidoyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1076
Patents

750.3927 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.39998 261.1
[M+Na]+ 773.38192 252.1
[M-H]- 749.38542 272.3
[M+NH4]+ 768.42652 255.7
[M+K]+ 789.35586 249.8
[M+H-H2O]+ 733.38996 248.9
[M+HCOO]- 795.39090 267.8
[M+CH3COO]- 809.40655 299.3
[M+Na-2H]- 771.36737 258.0
[M]+ 750.39215 256.2
[M]- 750.39325 256.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe