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 240.2
[M+Na]+ 653.33412 244.3
[M+NH4]+ 648.37872 244.0
[M+K]+ 669.30806 239.1
[M-H]- 629.33762 236.9
[M+Na-2H]- 651.31957 253.5
[M]+ 630.34435 242.2
[M]- 630.34545 242.2
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.