CID 3013744

Lysine derivative 17

Structural Information

Molecular Formula
C34H42N2O6S
SMILES
CCC(CC)CN([C@@H](CCCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C34H42N2O6S/c1-4-25(5-2)22-36(43(40,41)26-19-17-24(3)18-20-26)32(33(37)38)16-10-11-21-35-34(39)42-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,25,31-32H,4-5,10-11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/t32-/m0/s1
InChIKey
BKZLAIKLTFTJTM-YTTGMZPUSA-N
Compound name
(2S)-2-[2-ethylbutyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

606.27637 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28365 248.7
[M+Na]+ 629.26559 247.3
[M-H]- 605.26909 254.2
[M+NH4]+ 624.31019 253.2
[M+K]+ 645.23953 244.5
[M+H-H2O]+ 589.27363 239.8
[M+HCOO]- 651.27457 258.1
[M+CH3COO]- 665.29022 265.6
[M+Na-2H]- 627.25104 245.6
[M]+ 606.27582 256.7
[M]- 606.27692 256.7
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.