CID 5275838

(4-nitrophenyl)methyl 5-[(3s)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenyl-butyl]-3,3a,4,6,7,7a-hexahydro-2h-pyrrolo[3,2-c]pyridine-1-carboxylate

Structural Information

Molecular Formula
C33H40N4O6S
SMILES
C[C@@](CCN1CCC2C(C1)CCN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])(CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H40N4O6S/c1-33(28-9-5-3-6-10-28,25-34(2)44(41,42)30-11-7-4-8-12-30)19-22-35-20-18-31-27(23-35)17-21-36(31)32(38)43-24-26-13-15-29(16-14-26)37(39)40/h3-16,27,31H,17-25H2,1-2H3/t27?,31?,33-/m1/s1
InChIKey
VVBADJZHQGVACD-QOKKUKAESA-N
Compound name
(4-nitrophenyl)methyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.26685 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27413 243.9
[M+Na]+ 643.25607 240.1
[M-H]- 619.25957 253.1
[M+NH4]+ 638.30067 243.2
[M+K]+ 659.23001 232.6
[M+H-H2O]+ 603.26411 236.4
[M+HCOO]- 665.26505 250.7
[M+CH3COO]- 679.28070 256.2
[M+Na-2H]- 641.24152 246.9
[M]+ 620.26630 241.9
[M]- 620.26740 241.9
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

No patent data available for this compound.