CID 71598208

Heal

Structural Information

Molecular Formula
C20H32N6O7
SMILES
C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C20H32N6O7/c1-10(2)6-15(20(32)33)26-17(29)11(3)24-19(31)14(4-5-16(27)28)25-18(30)13(21)7-12-8-22-9-23-12/h8-11,13-15H,4-7,21H2,1-3H3,(H,22,23)(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)/t11-,13-,14+,15+/m0/s1
InChIKey
KANFSQOLMRZESV-SPWCGHHHSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

468.23325 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24053 209.2
[M+Na]+ 491.22247 204.8
[M-H]- 467.22597 205.1
[M+NH4]+ 486.26707 208.9
[M+K]+ 507.19641 207.0
[M+H-H2O]+ 451.23051 200.0
[M+HCOO]- 513.23145 188.0
[M+CH3COO]- 527.24710 241.9
[M+Na-2H]- 489.20792 199.6
[M]+ 468.23270 205.2
[M]- 468.23380 205.2
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.