CID 3038028

Racemomycin c sulfate hydrate (1:2:4)

Structural Information

Molecular Formula
C25H46N10O9
SMILES
C1=NC(=O)[C@H]2[C@H]([C@@H]1O)N[C@H](N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CCCN)N)N
InChI
InChI=1S/C25H46N10O9/c26-5-1-3-11(27)7-15(38)30-6-2-4-12(28)8-16(39)32-19-20(40)21(44-24(29)42)14(10-36)43-23(19)35-25-33-17-13(37)9-31-22(41)18(17)34-25/h9,11-14,17-21,23,25,33-37,40H,1-8,10,26-28H2,(H2,29,42)(H,30,38)(H,32,39)/t11?,12?,13-,14-,17+,18-,19-,20+,21+,23-,25-/m1/s1
InChIKey
GPNVWICZHWCURO-PKEWNJQVSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(2R,3aR,7S,7aR)-7-hydroxy-4-oxo-1,2,3,3a,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3449 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.35218 237.8
[M+Na]+ 653.33412 234.2
[M-H]- 629.33762 228.9
[M+NH4]+ 648.37872 236.1
[M+K]+ 669.30806 240.4
[M+H-H2O]+ 613.34216 220.6
[M+HCOO]- 675.34310 237.4
[M+CH3COO]- 689.35875 241.0
[M+Na-2H]- 651.31957 261.8
[M]+ 630.34435 251.9
[M]- 630.34545 251.9
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.