CID 155836

Sulfurmycin a

Structural Information

Molecular Formula
C43H53NO16
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)OC)(CC(=O)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O
InChI
InChI=1S/C43H53NO16/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/h8-10,13,19-21,25,28-32,36,40-41,47-48,51,53H,11-12,14-17H2,1-7H3/t19-,20-,21-,25-,28-,29-,30-,31-,32-,36-,40+,41+,43+/m0/s1
InChIKey
BJOHUNBAORBLAE-KAIPXQOPSA-N
Compound name
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-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

12
Patents

839.3364 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.34368 288.6
[M+Na]+ 862.32562 290.4
[M-H]- 838.32912 286.8
[M+NH4]+ 857.37022 290.0
[M+K]+ 878.29956 282.8
[M+H-H2O]+ 822.33366 280.4
[M+HCOO]- 884.33460 290.9
[M+CH3COO]- 898.35025 293.7
[M+Na-2H]- 860.31107 315.5
[M]+ 839.33585 304.6
[M]- 839.33695 304.6
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.