CID 135483875

Nsc217967

Structural Information

Molecular Formula
C72H85N3O19
SMILES
CCCCCCCCN(C1C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)/N=C/C5=C6C(=C7C(=C5O)C8=C(C(=C7O)C)O[C@@](C8=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N6)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C72H85N3O19/c1-11-12-13-14-15-25-36-75(68-65(93-71(86)49-33-23-18-24-34-49)64(92-70(85)48-31-21-17-22-32-48)52(91-68)39-88-69(84)47-29-19-16-20-30-47)73-38-50-56-61(81)54-53(60(50)80)55-63(45(7)59(54)79)94-72(9,66(55)82)89-37-35-51(87-10)42(4)62(90-46(8)76)44(6)58(78)43(5)57(77)40(2)27-26-28-41(3)67(83)74-56/h16-24,26-35,37-38,40,42-44,51-52,57-58,62,64-65,68,77-81H,11-15,25,36,39H2,1-10H3,(H,74,83)/b27-26+,37-35+,41-28-,73-38+/t40-,42+,43+,44+,51-,52?,57-,58+,62+,64?,65?,68?,72-/m0/s1
InChIKey
UWNNQLVTZSKNQF-DEENKQKOSA-N
Compound name
[5-[[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]-octylamino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1295.5778 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1296.5851 316.8
[M+Na]+ 1318.5670 324.5
[M-H]- 1294.5705 319.4
[M+NH4]+ 1313.6116 320.1
[M+K]+ 1334.5410 311.6
[M+H-H2O]+ 1278.5751 301.4
[M+HCOO]- 1340.5760 320.0
[M+CH3COO]- 1354.5917 321.3
[M+Na-2H]- 1316.5525 327.8
[M]+ 1295.5773 341.7
[M]- 1295.5783 341.7
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

No patent data available for this compound.