CID 484608

Nova-8

Structural Information

Molecular Formula
C36H37NO14
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)C6=CC(=C(C=C6)OC)OC)O)N)O
InChI
InChI=1S/C36H37NO14/c1-15-30(39)19(37)11-25(50-15)51-23-13-36(45,24(38)14-49-35(44)16-8-9-20(46-2)22(10-16)48-4)12-18-27(23)34(43)29-28(32(18)41)31(40)17-6-5-7-21(47-3)26(17)33(29)42/h5-10,15,19,23,25,30,39,41,43,45H,11-14,37H2,1-4H3/t15-,19-,23-,25-,30+,36-/m0/s1
InChIKey
UAKNCKVIKOKSNH-ITKVWBPKSA-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] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

707.2214 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.22868 257.0
[M+Na]+ 730.21062 262.3
[M-H]- 706.21412 255.5
[M+NH4]+ 725.25522 259.3
[M+K]+ 746.18456 252.7
[M+H-H2O]+ 690.21866 244.6
[M+HCOO]- 752.21960 260.8
[M+CH3COO]- 766.23525 264.3
[M+Na-2H]- 728.19607 280.4
[M]+ 707.22085 274.4
[M]- 707.22195 274.4
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