CID 174338

Sulfurmycin g

Structural Information

Molecular Formula
C43H55NO15
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@H]2CC[C@@H](O[C@H]2C)O[C@@H]3[C@@H](O[C@H](C[C@@H]3N(C)C)O[C@H]4C[C@@]([C@@H](C5=CC6=C(C(=C45)O)C(=O)C7=C(C6=O)C=CC=C7O)C(=O)OC)(CC(=O)C)O)C)O
InChI
InChI=1S/C43H55NO15/c1-19(45)17-43(52)18-30(35-24(37(43)42(51)53-7)15-25-36(40(35)50)39(49)34-23(38(25)48)9-8-10-28(34)47)58-33-16-26(44(5)6)41(22(4)56-33)59-32-14-12-29(21(3)55-32)57-31-13-11-27(46)20(2)54-31/h8-10,15,20-22,26-27,29-33,37,41,46-47,50,52H,11-14,16-18H2,1-7H3/t20-,21-,22-,26-,27-,29-,30-,31-,32-,33-,37-,41+,43+/m0/s1
InChIKey
MLUQAMZHTPPIHO-SOBIJWGVSA-N
Compound name
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

825.3572 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.36448 282.6
[M+Na]+ 848.34642 282.6
[M+NH4]+ 843.39102 282.9
[M+K]+ 864.32036 288.4
[M-H]- 824.34992 277.4
[M+Na-2H]- 846.33187 304.1
[M]+ 825.35665 281.5
[M]- 825.35775 281.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe