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

7
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

patents stripe