CID 197028

Aspergillomarasmine a

Structural Information

Molecular Formula
C10H17N3O8
SMILES
C([C@@H](C(=O)O)NC[C@H](C(=O)O)NC[C@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5+,6-/m1/s1
InChIKey
XFTWUNOVBCHBJR-NGJCXOISSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2R)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

1475
Patents

307.10156 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10884 166.2
[M+Na]+ 330.09078 164.5
[M+NH4]+ 325.13538 186.9
[M+K]+ 346.06472 185.9
[M-H]- 306.09428 158.1
[M+Na-2H]- 328.07623 159.9
[M]+ 307.10101 162.0
[M]- 307.10211 162.0
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

patents stripe