CID 122706018

2'-n,n-dihydroxynocardicin c

Structural Information

Molecular Formula
C23H26N4O10
SMILES
C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)O)N)N(O)O
InChI
InChI=1S/C23H26N4O10/c24-16(22(31)32)9-10-37-15-7-3-12(4-8-15)18(27(35)36)20(29)25-17-11-26(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28,35-36H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1
InChIKey
RVRAGZFNIPPIHR-FCGDIQPGSA-N
Compound name
(2R)-2-amino-4-[4-[(1R)-2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-(dihydroxyamino)-2-oxoethyl]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.1649 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.17218 225.4
[M+Na]+ 541.15412 219.5
[M-H]- 517.15762 226.0
[M+NH4]+ 536.19872 217.2
[M+K]+ 557.12806 226.0
[M+H-H2O]+ 501.16216 206.9
[M+HCOO]- 563.16310 234.1
[M+CH3COO]- 577.17875 249.5
[M+Na-2H]- 539.13957 216.3
[M]+ 518.16435 230.6
[M]- 518.16545 230.6
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.