CID 174337

Sulfurmycin e

Structural Information

Molecular Formula
C43H55NO16
SMILES
C[C@H]1[C@@H](CC[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)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)C)O
InChI
InChI=1S/C43H55NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40(20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/h8-10,13,19-21,25-26,28-32,36,40-41,46-48,51,53H,11-12,14-17H2,1-7H3/t19-,20-,21-,25-,26+,28-,29-,30-,31-,32-,36-,40+,41+,43+/m0/s1
InChIKey
ONRDFNTYASFICP-VIKSYLFQSA-N
Compound name
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5R,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

841.3521 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.35938 288.4
[M+Na]+ 864.34132 290.4
[M-H]- 840.34482 286.4
[M+NH4]+ 859.38592 289.9
[M+K]+ 880.31526 283.3
[M+H-H2O]+ 824.34936 280.4
[M+HCOO]- 886.35030 290.7
[M+CH3COO]- 900.36595 293.5
[M+Na-2H]- 862.32677 315.7
[M]+ 841.35155 304.4
[M]- 841.35265 304.4
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