CID 484605

Nova-5

Structural Information

Molecular Formula
C71H107NO14
SMILES
CCCCCCCCCCCCCCCCCCOCC1=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)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C71H107NO14/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-82-48-52-41-40-51(44-57(52)83-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)70(79)84-49-59(73)71(80)46-54-62(58(47-71)86-60-45-55(72)65(74)50(3)85-60)69(78)64-63(67(54)76)66(75)53-38-37-39-56(81-4)61(53)68(64)77/h37-41,44,50,55,58,60,65,74,76,78,80H,5-36,42-43,45-49,72H2,1-4H3/t50-,55-,58-,60-,65+,71-/m0/s1
InChIKey
LHPYIJUPTULDDZ-UHIWIFDVSA-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-octadecoxy-4-(octadecoxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1197.7692 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.7765 347.1
[M+Na]+ 1220.7584 353.0
[M-H]- 1196.7619 346.2
[M+NH4]+ 1215.8030 349.0
[M+K]+ 1236.7324 338.5
[M+H-H2O]+ 1180.7665 332.4
[M+HCOO]- 1242.7674 348.6
[M+CH3COO]- 1256.7831 369.0
[M+Na-2H]- 1218.7439 373.6
[M]+ 1197.7687 365.6
[M]- 1197.7697 365.6
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