CID 6450216

Azalomycin f

Structural Information

Molecular Formula
C55H93N3O17
SMILES
CC1CCC(C(C(CC(C(/C=C/C=C(/C(=O)OC(C(/C=C/C=C(/C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)O)\C)C)C(C)CCC/C=C/CCCN=C(N)N)\C)C)O)O)C)O
InChI
InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15+,19-14+,32-17+,37-20+
InChIKey
UVUPYXTUQSCQRV-PEKXHOPKSA-N
Compound name
3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

0
Patents

1067.6505 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.6578 326.3
[M+Na]+ 1090.6397 327.6
[M+NH4]+ 1085.6843 328.6
[M+K]+ 1106.6137 327.3
[M-H]- 1066.6432 322.7
[M+Na-2H]- 1088.6252 345.9
[M]+ 1067.6500 327.7
[M]- 1067.6510 327.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.