CID 484610

Nova-10

Structural Information

Molecular Formula
C56H77NO14
SMILES
CCCCCCCCCCCOC1=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/C56H77NO14/c1-5-7-9-11-13-15-17-19-21-28-67-40-27-26-36(30-42(40)68-29-22-20-18-16-14-12-10-8-6-2)55(64)69-34-44(58)56(65)32-38-47(43(33-56)71-45-31-39(57)50(59)35(3)70-45)54(63)49-48(52(38)61)51(60)37-24-23-25-41(66-4)46(37)53(49)62/h23-27,30,35,39,43,45,50,59,61,63,65H,5-22,28-29,31-34,57H2,1-4H3/t35-,39-,43-,45-,50+,56-/m0/s1
InChIKey
SMWTVQABMLKQHJ-NZKZXQMQSA-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-di(undecoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

987.5344 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.54168 309.7
[M+Na]+ 1010.5236 315.4
[M-H]- 986.52712 308.5
[M+NH4]+ 1005.5682 311.8
[M+K]+ 1026.4976 302.9
[M+H-H2O]+ 970.53166 295.9
[M+HCOO]- 1032.5326 312.2
[M+CH3COO]- 1046.5483 336.2
[M+Na-2H]- 1008.5091 334.9
[M]+ 987.53385 327.9
[M]- 987.53495 327.9
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