CID 3010417

L-ornithine, n2-[(9h-fluoren-9-ylmethoxy)carbonyl]-n5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-, methyl ester

Structural Information

Molecular Formula
C29H32N4O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)OC)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
InChI
InChI=1S/C29H32N4O6S/c1-19-13-15-20(16-14-19)40(36,37)33-28(30)31-17-7-12-26(27(34)38-2)32-29(35)39-18-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-6,8-11,13-16,25-26H,7,12,17-18H2,1-2H3,(H,32,35)(H3,30,31,33)/t26-/m0/s1
InChIKey
RDSIQQQRWZXQBY-SANMLTNESA-N
Compound name
methyl (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.2043 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.21158 231.2
[M+Na]+ 587.19352 231.7
[M-H]- 563.19702 238.5
[M+NH4]+ 582.23812 237.6
[M+K]+ 603.16746 229.4
[M+H-H2O]+ 547.20156 222.2
[M+HCOO]- 609.20250 246.4
[M+CH3COO]- 623.21815 260.8
[M+Na-2H]- 585.17897 233.1
[M]+ 564.20375 236.9
[M]- 564.20485 236.9
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.