CID 6449406

Antibiotic v28-3m

Structural Information

Molecular Formula
C59H86N2O19
SMILES
CC1/C=C\C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O
InChI
InChI=1S/C59H86N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-47(78-58-55(73)53(61)54(72)37(3)77-58)32-50-52(57(74)76-4)49(70)34-59(75,80-50)33-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)31-51(71)79-56(35)36(2)19-24-40(62)30-48(69)38-20-22-39(60)23-21-38/h5-18,20-23,35-37,40-42,44-47,49-50,52-56,58,62-64,66-68,70,72-73,75H,19,24-34,60-61H2,1-4H3/b6-5+,9-7+,10-8+,13-11-,14-12+,17-15-,18-16+
InChIKey
GIDIUOCSTCGLRW-AWJKCDPHSA-N
Compound name
methyl (19Z,21Z,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

95
References

14
Patents

1126.5825 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.5898 319.0
[M+Na]+ 1149.5717 322.9
[M-H]- 1125.5752 319.9
[M+NH4]+ 1144.6163 319.8
[M+K]+ 1165.5457 307.5
[M+H-H2O]+ 1109.5798 289.7
[M+HCOO]- 1171.5807 319.6
[M+CH3COO]- 1185.5964 321.5
[M+Na-2H]- 1147.5572 347.0
[M]+ 1126.5820 336.5
[M]- 1126.5830 336.5
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.