CID 85470834

Antibiotic 67-121b

Structural Information

Molecular Formula
C58H86N2O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CC(CC(CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C58H86N2O19/c1-34-16-14-12-10-8-6-4-5-7-9-11-13-15-17-46(77-57-54(72)52(60)53(71)36(3)76-57)31-49-51(56(73)74)48(69)33-58(75,79-49)32-45(67)28-43(65)26-41(63)24-40(62)25-42(64)27-44(66)30-50(70)78-55(34)35(2)18-23-39(61)29-47(68)37-19-21-38(59)22-20-37/h4-17,19-22,34-36,39-46,48-49,51-55,57,61-67,69,71-72,75H,18,23-33,59-60H2,1-3H3,(H,73,74)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t34?,35?,36-,39?,40?,41?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m0/s1
InChIKey
YWMQXTANYPOPRI-XOLLPSOESA-N
Compound name
(19E,21E,23E,25E,27E,29E,31E)-33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,11,13,37-octahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

1114.5825 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.589776 313.0
[M+Na]+ 1137.571718 316.9
[M-H]- 1113.575224 313.6
[M+NH4]+ 1132.616323 313.8
[M+K]+ 1153.545658 302.8
[M+H-H2O]+ 1097.579760 283.9
[M+HCOO]- 1159.580701 313.7
[M+CH3COO]- 1173.596351 315.6
[M+Na-2H]- 1135.557166 341.4
[M]+ 1114.58195142 329.8
[M]- 1114.58304858 329.8
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

patents stripe