CID 484603

Nova-3

Structural Information

Molecular Formula
C57H79NO14
SMILES
CCCCCCCCCCCOCC1=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)OCCCCCCCCCCC
InChI
InChI=1S/C57H79NO14/c1-5-7-9-11-13-15-17-19-21-28-68-34-38-27-26-37(30-43(38)69-29-22-20-18-16-14-12-10-8-6-2)56(65)70-35-45(59)57(66)32-40-48(44(33-57)72-46-31-41(58)51(60)36(3)71-46)55(64)50-49(53(40)62)52(61)39-24-23-25-42(67-4)47(39)54(50)63/h23-27,30,36,41,44,46,51,60,62,64,66H,5-22,28-29,31-35,58H2,1-4H3/t36-,41-,44-,46-,51+,57-/m0/s1
InChIKey
GOHJQVSSHWIPJS-BTFYWRSISA-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-undecoxy-4-(undecoxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

1001.55005 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5573 312.2
[M+Na]+ 1024.5393 317.9
[M-H]- 1000.5428 311.1
[M+NH4]+ 1019.5839 314.3
[M+K]+ 1040.5132 305.3
[M+H-H2O]+ 984.54731 298.4
[M+HCOO]- 1046.5483 314.7
[M+CH3COO]- 1060.5639 338.5
[M+Na-2H]- 1022.5247 337.6
[M]+ 1001.5495 330.5
[M]- 1001.5506 330.5
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

patents stripe