CID 3010420

Benzyl (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-5-[[n-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoate

Structural Information

Molecular Formula
C35H36N4O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N
InChI
InChI=1S/C35H36N4O6S/c1-24-17-19-26(20-18-24)46(42,43)39-34(36)37-21-9-16-32(33(40)44-22-25-10-3-2-4-11-25)38-35(41)45-23-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h2-8,10-15,17-20,31-32H,9,16,21-23H2,1H3,(H,38,41)(H3,36,37,39)/t32-/m0/s1
InChIKey
VIIVGWWRTNDKKD-YTTGMZPUSA-N
Compound name
benzyl (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

640.23553 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.24281 247.5
[M+Na]+ 663.22475 246.3
[M-H]- 639.22825 257.1
[M+NH4]+ 658.26935 250.0
[M+K]+ 679.19869 243.4
[M+H-H2O]+ 623.23279 237.1
[M+HCOO]- 685.23373 261.9
[M+CH3COO]- 699.24938 273.6
[M+Na-2H]- 661.21020 249.6
[M]+ 640.23498 252.4
[M]- 640.23608 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.