CID 497864

Fssr-nh2

Structural Information

Molecular Formula
C21H34N8O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C21H34N8O6/c22-13(9-12-5-2-1-3-6-12)18(33)28-15(10-30)20(35)29-16(11-31)19(34)27-14(17(23)32)7-4-8-26-21(24)25/h1-3,5-6,13-16,30-31H,4,7-11,22H2,(H2,23,32)(H,27,34)(H,28,33)(H,29,35)(H4,24,25,26)/t13-,14-,15-,16-/m0/s1
InChIKey
XVWAWUCMCJUINS-VGWMRTNUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.26013 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.26741 221.1
[M+Na]+ 517.24935 220.9
[M-H]- 493.25285 220.7
[M+NH4]+ 512.29395 223.4
[M+K]+ 533.22329 221.9
[M+H-H2O]+ 477.25739 202.1
[M+HCOO]- 539.25833 224.9
[M+CH3COO]- 553.27398 261.4
[M+Na-2H]- 515.23480 257.3
[M]+ 494.25958 255.7
[M]- 494.26068 255.7
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.