CID 157444

Beta-isorhodomycinone

Structural Information

Molecular Formula
C40H51NO16
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1O)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/C40H51NO16/c1-7-40(51)14-23(29-32(39(40)50)36(49)31-30(35(29)48)33(46)27-20(43)8-9-21(44)28(27)34(31)47)55-25-12-18(41(5)6)37(16(3)53-25)57-26-13-22(45)38(17(4)54-26)56-24-11-10-19(42)15(2)52-24/h8-9,15-18,22-26,37-39,43-45,48-51H,7,10-14H2,1-6H3/t15-,16-,17-,18-,22-,23-,24-,25-,26-,37+,38+,39+,40+/m0/s1
InChIKey
CHGJHKQZZYYATJ-MGUWIHFFSA-N
Compound name
(7S,9R,10R)-7-[(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-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

44
Patents

801.3208 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.32808 276.6
[M+Na]+ 824.31002 279.6
[M-H]- 800.31352 273.0
[M+NH4]+ 819.35462 278.0
[M+K]+ 840.28396 273.7
[M+H-H2O]+ 784.31806 270.5
[M+HCOO]- 846.31900 279.2
[M+CH3COO]- 860.33465 282.3
[M+Na-2H]- 822.29547 303.9
[M]+ 801.32025 289.5
[M]- 801.32135 289.5
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.