CID 497883

Frr-nh2

Structural Information

Molecular Formula
C21H36N10O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C21H36N10O3/c22-14(12-13-6-2-1-3-7-13)18(33)31-16(9-5-11-29-21(26)27)19(34)30-15(17(23)32)8-4-10-28-20(24)25/h1-3,6-7,14-16H,4-5,8-12,22H2,(H2,23,32)(H,30,34)(H,31,33)(H4,24,25,28)(H4,26,27,29)/t14-,15-,16-/m0/s1
InChIKey
IBJZVVNDNGQBDN-JYJNAYRXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.29718 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.30446 211.3
[M+Na]+ 499.28640 206.0
[M-H]- 475.28990 213.1
[M+NH4]+ 494.33100 214.8
[M+K]+ 515.26034 208.9
[M+H-H2O]+ 459.29444 199.3
[M+HCOO]- 521.29538 234.4
[M+CH3COO]- 535.31103 268.6
[M+Na-2H]- 497.27185 261.8
[M]+ 476.29663 201.6
[M]- 476.29773 201.6
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.