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 310.6
[M+Na]+ 1090.6397 312.5
[M-H]- 1066.6432 309.5
[M+NH4]+ 1085.6843 310.2
[M+K]+ 1106.6137 297.9
[M+H-H2O]+ 1050.6478 282.3
[M+HCOO]- 1112.6487 310.2
[M+CH3COO]- 1126.6644 312.4
[M+Na-2H]- 1088.6252 341.2
[M]+ 1067.6500 321.4
[M]- 1067.6510 321.4
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.