CID 155839

Sulfurmycin b

Structural Information

Molecular Formula
C43H51NO16
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)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[C@H]8CC(=O)[C@@H](O[C@H]8O2)C
InChI
InChI=1S/C43H51NO16/c1-17(45)15-43(52)16-29(33-22(35(43)41(51)53-7)11-23-34(38(33)50)37(49)32-21(36(23)48)9-8-10-25(32)46)58-30-12-24(44(5)6)39(19(3)54-30)59-31-14-27-40(20(4)55-31)60-42-28(57-27)13-26(47)18(2)56-42/h8-11,18-20,24,27-31,35,39-40,42,46,50,52H,12-16H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42-,43+/m0/s1
InChIKey
DONDQYGRHMLYMF-YVPSEDBZSA-N
Compound name
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-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

6
Patents

837.3208 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.32808 283.0
[M+Na]+ 860.31002 282.6
[M+NH4]+ 855.35462 283.0
[M+K]+ 876.28396 290.8
[M-H]- 836.31352 278.0
[M+Na-2H]- 858.29547 304.9
[M]+ 837.32025 281.7
[M]- 837.32135 281.7
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