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 237.2
[M+Na]+ 596.22549 247.8
[M-H]- 572.22899 250.0
[M+NH4]+ 591.27009 239.1
[M+K]+ 612.19943 248.4
[M+H-H2O]+ 556.23353 227.9
[M+HCOO]- 618.23447 243.1
[M+CH3COO]- 632.25012 267.5
[M+Na-2H]- 594.21094 236.0
[M]+ 573.23572 247.8
[M]- 573.23682 247.8
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.