CID 497884

Fdr-nh2

Structural Information

Molecular Formula
C19H29N7O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C19H29N7O5/c20-12(9-11-5-2-1-3-6-11)17(30)26-14(10-15(27)28)18(31)25-13(16(21)29)7-4-8-24-19(22)23/h1-3,5-6,12-14H,4,7-10,20H2,(H2,21,29)(H,25,31)(H,26,30)(H,27,28)(H4,22,23,24)/t12-,13-,14-/m0/s1
InChIKey
YTDLNNBKOBVAQZ-IHRRRGAJSA-N
Compound name
(3S)-4-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.22302 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.23030 202.5
[M+Na]+ 458.21224 198.7
[M-H]- 434.21574 202.6
[M+NH4]+ 453.25684 207.3
[M+K]+ 474.18618 200.6
[M+H-H2O]+ 418.22028 192.0
[M+HCOO]- 480.22122 222.3
[M+CH3COO]- 494.23687 249.2
[M+Na-2H]- 456.19769 195.4
[M]+ 435.22247 195.0
[M]- 435.22357 195.0
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.