CID 3009983

Benzyl n-[(1s)-3-[[3-(dimethylamino)-3-oxo-propyl]-(p-tolylsulfonyl)amino]-1-methyl-2-oxo-propyl]carbamate

Structural Information

Molecular Formula
C24H31N3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)N(C)C)CC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H31N3O6S/c1-18-10-12-21(13-11-18)34(31,32)27(15-14-23(29)26(3)4)16-22(28)19(2)25-24(30)33-17-20-8-6-5-7-9-20/h5-13,19H,14-17H2,1-4H3,(H,25,30)/t19-/m0/s1
InChIKey
URARJRZQKPJYAH-IBGZPJMESA-N
Compound name
benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.19336 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20064 216.6
[M+Na]+ 512.18258 216.5
[M-H]- 488.18608 224.1
[M+NH4]+ 507.22718 223.2
[M+K]+ 528.15652 216.4
[M+H-H2O]+ 472.19062 206.3
[M+HCOO]- 534.19156 232.6
[M+CH3COO]- 548.20721 248.4
[M+Na-2H]- 510.16803 214.8
[M]+ 489.19281 223.6
[M]- 489.19391 223.6
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.