CID 16750087

106343-08-2

Structural Information

Molecular Formula
C20H30N8O9
SMILES
C1=C(NC=N1)C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C20H30N8O9/c21-11(1-3-14(22)29)18(34)24-7-16(31)28-13(5-10-6-23-9-26-10)19(35)25-8-15(30)27-12(20(36)37)2-4-17(32)33/h6,9,11-13H,1-5,7-8,21H2,(H2,22,29)(H,23,26)(H,24,34)(H,25,35)(H,27,30)(H,28,31)(H,32,33)(H,36,37)/t11-,12-,13-/m0/s1
InChIKey
ZDCKGJOKZZOVFP-AVGNSLFASA-N
Compound name
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.21356 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22084 219.4
[M+Na]+ 549.20278 217.0
[M-H]- 525.20628 217.1
[M+NH4]+ 544.24738 219.8
[M+K]+ 565.17672 217.7
[M+H-H2O]+ 509.21082 198.9
[M+HCOO]- 571.21176 221.4
[M+CH3COO]- 585.22741 256.0
[M+Na-2H]- 547.18823 243.4
[M]+ 526.21301 245.4
[M]- 526.21411 245.4
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.