CID 3010419

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

Structural Information

Molecular Formula
C30H34N4O6S
SMILES
CCOC(=O)[C@H](CCCN=C(N)NS(=O)(=O)C1=CC=C(C=C1)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C30H34N4O6S/c1-3-39-28(35)27(13-8-18-32-29(31)34-41(37,38)21-16-14-20(2)15-17-21)33-30(36)40-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-12,14-17,26-27H,3,8,13,18-19H2,1-2H3,(H,33,36)(H3,31,32,34)/t27-/m0/s1
InChIKey
BFYSFUDOUIOVOU-MHZLTWQESA-N
Compound name
ethyl (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

578.2199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.22718 235.3
[M+Na]+ 601.20912 235.3
[M-H]- 577.21262 242.3
[M+NH4]+ 596.25372 241.0
[M+K]+ 617.18306 232.8
[M+H-H2O]+ 561.21716 226.1
[M+HCOO]- 623.21810 250.2
[M+CH3COO]- 637.23375 263.6
[M+Na-2H]- 599.19457 236.7
[M]+ 578.21935 241.2
[M]- 578.22045 241.2
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.