CID 45479422

Pre-alcaligin

Structural Information

Molecular Formula
C16H30N4O9
SMILES
C(CN(C(=O)CCC(=O)NC[C@H](CCN(C(=O)CCC(=O)O)O)O)O)[C@@H](CN)O
InChI
InChI=1S/C16H30N4O9/c17-9-11(21)5-7-19(28)14(24)2-1-13(23)18-10-12(22)6-8-20(29)15(25)3-4-16(26)27/h11-12,21-22,28-29H,1-10,17H2,(H,18,23)(H,26,27)/t11-,12-/m0/s1
InChIKey
RKINUHOCCHCZHL-RYUDHWBXSA-N
Compound name
4-[[(3S)-4-[[4-[[(3S)-4-amino-3-hydroxybutyl]-hydroxyamino]-4-oxobutanoyl]amino]-3-hydroxybutyl]-hydroxyamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

422.20126 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20854 203.4
[M+Na]+ 445.19048 213.9
[M-H]- 421.19398 214.3
[M+NH4]+ 440.23508 207.3
[M+K]+ 461.16442 205.3
[M+H-H2O]+ 405.19852 202.0
[M+HCOO]- 467.19946 190.7
[M+CH3COO]- 481.21511 232.6
[M+Na-2H]- 443.17593 195.1
[M]+ 422.20071 191.3
[M]- 422.20181 191.3
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.