CID 135483874

Nsc197220

Structural Information

Molecular Formula
C56H79N3O12
SMILES
CCCCCCCCN(C12CC3CC(C1)CC(C3)C2)/N=C/C4=C5C(=C6C(=C4O)C7=C(C(=C6O)C)O[C@@](C7=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)N5)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C56H79N3O12/c1-11-12-13-14-15-16-21-59(56-26-37-23-38(27-56)25-39(24-37)28-56)57-29-40-45-50(65)43-42(49(40)64)44-52(35(7)48(43)63)71-55(9,53(44)66)69-22-20-41(68-10)32(4)51(70-36(8)60)34(6)47(62)33(5)46(61)30(2)18-17-19-31(3)54(67)58-45/h17-20,22,29-30,32-34,37-39,41,46-47,51,61-65H,11-16,21,23-28H2,1-10H3,(H,58,67)/b18-17+,22-20+,31-19-,57-29+/t30-,32+,33+,34+,37?,38?,39?,41-,46-,47+,51+,55-,56?/m0/s1
InChIKey
BLGVMENSHHEXMX-JFYQGULGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[1-adamantyl(octyl)hydrazinylidene]methyl]-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-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.56635 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.57363 314.3
[M+Na]+ 1008.5556 320.1
[M-H]- 984.55907 311.6
[M+NH4]+ 1003.6002 315.6
[M+K]+ 1024.5295 310.5
[M+H-H2O]+ 968.56361 306.0
[M+HCOO]- 1030.5646 315.8
[M+CH3COO]- 1044.5802 317.0
[M+Na-2H]- 1006.5410 318.3
[M]+ 985.56580 326.9
[M]- 985.56690 326.9
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

No patent data available for this compound.