CID 129691403

S18523

Structural Information

Molecular Formula
C40H42N8O4
SMILES
CN(CC1=CC=CC=C1)C(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H]4C[C@@H](CN4C(=O)C5=CN(C6=CC=CC=C65)CCCCC7=NNN=N7)O
InChI
InChI=1S/C40H42N8O4/c1-46(24-27-11-3-2-4-12-27)40(52)34(22-28-18-19-29-13-5-6-14-30(29)21-28)41-38(50)36-23-31(49)25-48(36)39(51)33-26-47(35-16-8-7-15-32(33)35)20-10-9-17-37-42-44-45-43-37/h2-8,11-16,18-19,21,26,31,34,36,49H,9-10,17,20,22-25H2,1H3,(H,41,50)(H,42,43,44,45)/t31-,34+,36+/m0/s1
InChIKey
BBASVKVVEFLJCU-FFPQSLRISA-N
Compound name
(2R,4S)-N-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-[1-[4-(2H-tetrazol-5-yl)butyl]indole-3-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

698.3329 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.34018 245.5
[M+Na]+ 721.32212 244.4
[M-H]- 697.32562 255.8
[M+NH4]+ 716.36672 240.3
[M+K]+ 737.29606 239.0
[M+H-H2O]+ 681.33016 233.0
[M+HCOO]- 743.33110 255.1
[M+CH3COO]- 757.34675 247.1
[M+Na-2H]- 719.30757 239.8
[M]+ 698.33235 247.5
[M]- 698.33345 247.5
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.