CID 7408244

(3s)-3-amino-4-[[(2s)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Structural Information

Molecular Formula
C20H26N6O4
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C20H26N6O4/c21-15(11-17(27)28)18(29)26-16(6-3-9-24-20(22)23)19(30)25-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15-16H,3,6,9,11,21H2,(H,25,30)(H,26,29)(H,27,28)(H4,22,23,24)/t15-,16-/m0/s1
InChIKey
QSTDLELXKRKTHT-HOTGVXAUSA-N
Compound name
(3S)-3-amino-4-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.20154 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20882 195.2
[M+Na]+ 437.19076 194.0
[M-H]- 413.19426 196.8
[M+NH4]+ 432.23536 202.7
[M+K]+ 453.16470 193.5
[M+H-H2O]+ 397.19880 185.7
[M+HCOO]- 459.19974 215.5
[M+CH3COO]- 473.21539 242.5
[M+Na-2H]- 435.17621 193.4
[M]+ 414.20099 189.8
[M]- 414.20209 189.8
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.