CID 25202619

Murnac(alpha-methyl)-l-ala-d-glu

Structural Information

Molecular Formula
C20H33N3O12
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OC)NC(=O)C
InChI
InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/t8-,9+,11+,12+,14+,15+,16+,20-/m0/s1
InChIKey
BIKQFKLJXJNHSA-WBSVRSHBSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.20642 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.21370 216.6
[M+Na]+ 530.19564 226.3
[M-H]- 506.19914 230.4
[M+NH4]+ 525.24024 224.4
[M+K]+ 546.16958 219.0
[M+H-H2O]+ 490.20368 218.4
[M+HCOO]- 552.20462 214.2
[M+CH3COO]- 566.22027 248.1
[M+Na-2H]- 528.18109 247.6
[M]+ 507.20587 208.2
[M]- 507.20697 208.2
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.