CID 91820585

L-valyl-l-arginyl-4-hydroxy-5-phosphonopentanoate

Structural Information

Molecular Formula
C16H33N6O8P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC(CP(=O)(O)O)O)C(=O)O)N
InChI
InChI=1S/C16H33N6O8P/c1-8(2)12(17)14(25)21-10(4-3-5-20-16(18)19)13(24)22-11(15(26)27)6-9(23)7-31(28,29)30/h8-12,23H,3-7,17H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20)(H2,28,29,30)/t9?,10-,11?,12-/m0/s1
InChIKey
NSKXPORKZHLCAF-ADPBJBESSA-N
Compound name
2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-hydroxy-5-phosphonopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

468.20975 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.21703 185.4
[M+Na]+ 491.19897 197.7
[M-H]- 467.20247 201.7
[M+NH4]+ 486.24357 188.3
[M+K]+ 507.17291 188.0
[M+H-H2O]+ 451.20701 173.7
[M+HCOO]- 513.20795 167.8
[M+CH3COO]- 527.22360 248.3
[M+Na-2H]- 489.18442 233.0
[M]+ 468.20920 167.1
[M]- 468.21030 167.1
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.