CID 3010418

9h-fluoren-9-ylmethyl n-[(1s)-1-carbamoyl-4-[[n-(p-tolylsulfonyl)carbamimidoyl]amino]butyl]carbamate

Structural Information

Molecular Formula
C28H31N5O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
InChI
InChI=1S/C28H31N5O5S/c1-18-12-14-19(15-13-18)39(36,37)33-27(30)31-16-6-11-25(26(29)34)32-28(35)38-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H2,29,34)(H,32,35)(H3,30,31,33)/t25-/m0/s1
InChIKey
RXHJGBFVDXRAMT-VWLOTQADSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.2046 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.21188 224.8
[M+Na]+ 572.19382 225.2
[M-H]- 548.19732 231.7
[M+NH4]+ 567.23842 231.3
[M+K]+ 588.16776 222.4
[M+H-H2O]+ 532.20186 215.9
[M+HCOO]- 594.20280 240.6
[M+CH3COO]- 608.21845 261.4
[M+Na-2H]- 570.17927 227.1
[M]+ 549.20405 227.4
[M]- 549.20515 227.4
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.