CID 107775

Arg-gly-asp-ser

Structural Information

Molecular Formula
C15H27N7O8
SMILES
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1
InChIKey
NNRFRJQMBSBXGO-CIUDSAMLSA-N
Compound name
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

505
References

6362
Patents

433.1921 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.19938 202.5
[M+Na]+ 456.18132 222.8
[M+NH4]+ 451.22592 212.4
[M+K]+ 472.15526 216.3
[M-H]- 432.18482 223.0
[M+Na-2H]- 454.16677 217.2
[M]+ 433.19155 211.3
[M]- 433.19265 211.3
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