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

9
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

literature stripe

Patent stripe

patents stripe