CID 484602

Nova-2

Structural Information

Molecular Formula
C47H59NO14
SMILES
CCCCCCOCC1=C(C=C(C=C1)C(=O)OCC(=O)[C@]2(C[C@@H](C3=C(C2)C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5OC)O)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N)O)OCCCCCC
InChI
InChI=1S/C47H59NO14/c1-5-7-9-11-18-58-24-28-17-16-27(20-33(28)59-19-12-10-8-6-2)46(55)60-25-35(49)47(56)22-30-38(34(23-47)62-36-21-31(48)41(50)26(3)61-36)45(54)40-39(43(30)52)42(51)29-14-13-15-32(57-4)37(29)44(40)53/h13-17,20,26,31,34,36,41,50,52,54,56H,5-12,18-19,21-25,48H2,1-4H3/t26-,31-,34-,36-,41+,47-/m0/s1
InChIKey
MGRVJQHWBPGKSF-QHXSITDASA-N
Compound name
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3-hexoxy-4-(hexoxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

291
Patents

861.39355 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.40083 286.3
[M+Na]+ 884.38277 291.8
[M-H]- 860.38627 284.9
[M+NH4]+ 879.42737 288.5
[M+K]+ 900.35671 280.5
[M+H-H2O]+ 844.39081 273.1
[M+HCOO]- 906.39175 289.4
[M+CH3COO]- 920.40740 292.2
[M+Na-2H]- 882.36822 310.7
[M]+ 861.39300 304.2
[M]- 861.39410 304.2
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

patents stripe