CID 3013766

Lysine derivative 46

Structural Information

Molecular Formula
C32H39N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)N
InChI
InChI=1S/C32H39N3O5S/c1-22(2)20-35(41(38,39)24-17-15-23(3)16-18-24)30(31(33)36)14-8-9-19-34-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H2,33,36)(H,34,37)/t30-/m0/s1
InChIKey
KGJXHNNSMMCNMR-PMERELPUSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(5S)-6-amino-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.26105 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26833 240.8
[M+Na]+ 600.25027 240.3
[M-H]- 576.25377 247.6
[M+NH4]+ 595.29487 246.8
[M+K]+ 616.22421 237.6
[M+H-H2O]+ 560.25831 231.8
[M+HCOO]- 622.25925 252.6
[M+CH3COO]- 636.27490 264.9
[M+Na-2H]- 598.23572 238.6
[M]+ 577.26050 247.1
[M]- 577.26160 247.1
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.