CID 6448455

Deacetylsaptomycin d

Structural Information

Molecular Formula
C33H35NO8
SMILES
C/C=C/C1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3C)C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)O)(C)N(C)C)O
InChI
InChI=1S/C33H35NO8/c1-8-9-22-33(5,42-22)23-13-20(35)24-15(2)12-19-26(30(24)41-23)29(38)25-18(27(19)36)11-10-17(28(25)37)21-14-32(4,34(6)7)31(39)16(3)40-21/h8-13,16,21-22,31,37,39H,14H2,1-7H3/b9-8+
InChIKey
RDXFJESNPSKJET-CMDGGOBGSA-N
Compound name
10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.23627 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.24355 235.4
[M+Na]+ 596.22549 251.5
[M+NH4]+ 591.27009 243.7
[M+K]+ 612.19943 243.3
[M-H]- 572.22899 251.7
[M+Na-2H]- 594.21094 240.5
[M]+ 573.23572 244.1
[M]- 573.23682 244.1
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.