CID 3013738

Ornithine derivative 7

Structural Information

Molecular Formula
C27H28N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C27H28N2O6S/c1-18-12-14-19(15-13-18)36(33,34)28-16-6-11-25(26(30)31)29-27(32)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25,28H,6,11,16-17H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKey
CFFKOFOLKHKTEU-VWLOTQADSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

508.1668 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17408 218.6
[M+Na]+ 531.15602 221.1
[M-H]- 507.15952 224.4
[M+NH4]+ 526.20062 226.9
[M+K]+ 547.12996 217.1
[M+H-H2O]+ 491.16406 210.7
[M+HCOO]- 553.16500 231.2
[M+CH3COO]- 567.18065 242.4
[M+Na-2H]- 529.14147 220.2
[M]+ 508.16625 224.0
[M]- 508.16735 224.0
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.