CID 497584

N-(3-carboxypropanoyl)-l-.alpha.-glutamyl-n1-(1-carboxycyclopropyl)-l-.alpha.-glutamine

Structural Information

Molecular Formula
C18H25N3O11
SMILES
C1CC1(C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C18H25N3O11/c22-11(3-6-14(27)28)19-9(1-4-12(23)24)15(29)20-10(2-5-13(25)26)16(30)21-18(7-8-18)17(31)32/h9-10H,1-8H2,(H,19,22)(H,20,29)(H,21,30)(H,23,24)(H,25,26)(H,27,28)(H,31,32)/t9-,10-/m0/s1
InChIKey
NRORATAECWKSHO-UWVGGRQHSA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(3-carboxypropanoylamino)butanoyl]amino]butanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.1489 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15618 197.3
[M+Na]+ 482.13812 208.4
[M-H]- 458.14162 208.8
[M+NH4]+ 477.18272 205.4
[M+K]+ 498.11206 200.2
[M+H-H2O]+ 442.14616 198.3
[M+HCOO]- 504.14710 188.1
[M+CH3COO]- 518.16275 234.0
[M+Na-2H]- 480.12357 192.1
[M]+ 459.14835 194.8
[M]- 459.14945 194.8
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.