CID 3010421

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

Structural Information

Molecular Formula
C30H34N4O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)OCCO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
InChI
InChI=1S/C30H34N4O7S/c1-20-12-14-21(15-13-20)42(38,39)34-29(31)32-16-6-11-27(28(36)40-18-17-35)33-30(37)41-19-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-5,7-10,12-15,26-27,35H,6,11,16-19H2,1H3,(H,33,37)(H3,31,32,34)/t27-/m0/s1
InChIKey
YNEZXGIRKFZUGX-MHZLTWQESA-N
Compound name
2-hydroxyethyl (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

594.21484 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.22212 235.2
[M+Na]+ 617.20406 234.2
[M-H]- 593.20756 240.8
[M+NH4]+ 612.24866 239.4
[M+K]+ 633.17800 232.2
[M+H-H2O]+ 577.21210 226.2
[M+HCOO]- 639.21304 248.7
[M+CH3COO]- 653.22869 264.0
[M+Na-2H]- 615.18951 237.1
[M]+ 594.21429 240.8
[M]- 594.21539 240.8
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.