CID 153769

Epsilon-isormn-a

Structural Information

Molecular Formula
C42H53NO17
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C42H53NO17/c1-8-42(53)15-24(30-31(34(42)41(52)54-7)38(51)33-32(37(30)50)35(48)28-21(45)9-10-22(46)29(28)36(33)49)58-26-13-19(43(5)6)39(17(3)56-26)60-27-14-23(47)40(18(4)57-27)59-25-12-11-20(44)16(2)55-25/h9-10,16-19,23-27,34,39-40,45-47,50-51,53H,8,11-15H2,1-7H3/t16-,17-,18-,19-,23-,24-,25-,26-,27-,34-,39+,40+,42+/m0/s1
InChIKey
PVOZBLLCDWUBEP-FRKBZVPNSA-N
Compound name
methyl (1R,2R,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-ethyl-2,5,7,10,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.33136 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.33864 285.7
[M+Na]+ 866.32058 288.2
[M-H]- 842.32408 283.3
[M+NH4]+ 861.36518 287.2
[M+K]+ 882.29452 281.2
[M+H-H2O]+ 826.32862 279.2
[M+HCOO]- 888.32956 288.1
[M+CH3COO]- 902.34521 291.0
[M+Na-2H]- 864.30603 313.2
[M]+ 843.33081 299.8
[M]- 843.33191 299.8
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.