CID 497585

N-(4-carboxybutanoyl)-l-.alpha.-glutamyl-n1-(1-carboxycyclopropyl)-l-.alpha.-glutamine

Structural Information

Molecular Formula
C19H27N3O11
SMILES
C1CC1(C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC(=O)O
InChI
InChI=1S/C19H27N3O11/c23-12(2-1-3-13(24)25)20-10(4-6-14(26)27)16(30)21-11(5-7-15(28)29)17(31)22-19(8-9-19)18(32)33/h10-11H,1-9H2,(H,20,23)(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)(H,32,33)/t10-,11-/m0/s1
InChIKey
AXNISIIXYWCKEM-QWRGUYRKSA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(4-carboxybutanoylamino)butanoyl]amino]butanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.16455 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17183 200.7
[M+Na]+ 496.15377 211.6
[M-H]- 472.15727 211.9
[M+NH4]+ 491.19837 208.7
[M+K]+ 512.12771 203.8
[M+H-H2O]+ 456.16181 201.5
[M+HCOO]- 518.16275 191.0
[M+CH3COO]- 532.17840 236.6
[M+Na-2H]- 494.13922 195.0
[M]+ 473.16400 198.2
[M]- 473.16510 198.2
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

No patent data available for this compound.