CID 3013747

Lysine derivative 20

Structural Information

Molecular Formula
C34H40N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)[C@@H](CCCCNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C34H40N2O6S/c1-24-17-19-26(20-18-24)43(40,41)36(22-25-10-2-3-11-25)32(33(37)38)16-8-9-21-35-34(39)42-23-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31/h4-7,12-15,17-20,25,31-32H,2-3,8-11,16,21-23H2,1H3,(H,35,39)(H,37,38)/t32-/m0/s1
InChIKey
AMVDOBISLYZBFC-YTTGMZPUSA-N
Compound name
(2S)-2-[cyclopentylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2607 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.26798 244.3
[M+Na]+ 627.24992 242.8
[M-H]- 603.25342 253.5
[M+NH4]+ 622.29452 250.6
[M+K]+ 643.22386 240.0
[M+H-H2O]+ 587.25796 236.8
[M+HCOO]- 649.25890 254.5
[M+CH3COO]- 663.27455 261.5
[M+Na-2H]- 625.23537 240.7
[M]+ 604.26015 249.0
[M]- 604.26125 249.0
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.