CID 14061803

L-val-l-arg-appa

Structural Information

Molecular Formula
C16H31N6O7P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C\CP(=O)(O)O)C(=O)O)N
InChI
InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/b6-4-/t10-,11-,12-/m0/s1
InChIKey
NPKRTHUUAUNSDZ-JKRRRGHXSA-N
Compound name
(Z,2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-phosphonopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

450.1992 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20648 185.8
[M+Na]+ 473.18842 199.9
[M-H]- 449.19192 201.8
[M+NH4]+ 468.23302 189.1
[M+K]+ 489.16236 189.0
[M+H-H2O]+ 433.19646 174.6
[M+HCOO]- 495.19740 172.8
[M+CH3COO]- 509.21305 245.2
[M+Na-2H]- 471.17387 178.6
[M]+ 450.19865 167.7
[M]- 450.19975 167.7
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.