CID 174336

Sulfurmycin c

Structural Information

Molecular Formula
C37H45NO14
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2N(C)C)O[C@H]3C[C@@]([C@@H](C4=CC5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6O)C(=O)OC)(CC(=O)C)O)C)O)O
InChI
InChI=1S/C37H45NO14/c1-15(39)13-37(47)14-24(51-25-11-21(38(4)5)35(17(3)50-25)52-26-12-23(41)31(42)16(2)49-26)28-19(30(37)36(46)48-6)10-20-29(34(28)45)33(44)27-18(32(20)43)8-7-9-22(27)40/h7-10,16-17,21,23-26,30-31,35,40-42,45,47H,11-14H2,1-6H3/t16-,17-,21-,23-,24-,25-,26-,30-,31+,35+,37+/m0/s1
InChIKey
PSUQQLCSYKMETC-JUMBGEQRSA-N
Compound name
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-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

2
Patents

727.284 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.29128 260.4
[M+Na]+ 750.27322 261.0
[M+NH4]+ 745.31782 261.0
[M+K]+ 766.24716 265.9
[M-H]- 726.27672 255.1
[M+Na-2H]- 748.25867 280.9
[M]+ 727.28345 259.3
[M]- 727.28455 259.3
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