CID 449051

Cj-463

Structural Information

Molecular Formula
C21H27N5O6S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1
InChIKey
ZNOKJHWJKULOGM-ZWKOTPCHSA-N
Compound name
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-3-hydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

477.1682 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17548 204.1
[M+Na]+ 500.15742 205.3
[M+NH4]+ 495.20202 204.4
[M+K]+ 516.13136 204.0
[M-H]- 476.16092 203.8
[M+Na-2H]- 498.14287 206.1
[M]+ 477.16765 203.5
[M]- 477.16875 203.5
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

patents stripe