CID 71301102

Racemomycinic a acid, tetrahydrochloride

Structural Information

Molecular Formula
C19H36N8O9
SMILES
C(CC(CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC2=N[C@@H](C(N2)C(CN)O)C(=O)O)CO)OC(=O)N)O)N)CN
InChI
InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7?,8?,9-,11?,12+,13-,14-,15-,16-/m1/s1
InChIKey
AJUBASUIRHJEOK-HMNFUQGDSA-N
Compound name
(4S)-5-(2-amino-1-hydroxyethyl)-2-[[(2R,3R,4R,5S,6R)-5-carbamoyloxy-3-(3,6-diaminohexanoylamino)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5-dihydro-1H-imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

520.2605 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.26778 220.1
[M+Na]+ 543.24972 223.6
[M+NH4]+ 538.29432 223.1
[M+K]+ 559.22366 218.7
[M-H]- 519.25322 215.6
[M+Na-2H]- 541.23517 233.1
[M]+ 520.25995 221.1
[M]- 520.26105 221.1
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.