CID 85470834

Hamycin a

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

0
Patents

1114.5825 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.5898 313.0
[M+Na]+ 1137.5717 316.9
[M-H]- 1113.5752 313.6
[M+NH4]+ 1132.6163 313.8
[M+K]+ 1153.5457 302.8
[M+H-H2O]+ 1097.5798 283.9
[M+HCOO]- 1159.5807 313.7
[M+CH3COO]- 1173.5964 315.6
[M+Na-2H]- 1135.5572 341.4
[M]+ 1114.5820 329.8
[M]- 1114.5830 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