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 223.3
[M+Na]+ 543.24972 221.4
[M-H]- 519.25322 216.7
[M+NH4]+ 538.29432 222.8
[M+K]+ 559.22366 226.8
[M+H-H2O]+ 503.25776 206.9
[M+HCOO]- 565.25870 224.4
[M+CH3COO]- 579.27435 228.5
[M+Na-2H]- 541.23517 247.7
[M]+ 520.25995 238.5
[M]- 520.26105 238.5
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.