CID 6446339

Antibiotic 67-121 c

Structural Information

Molecular Formula
C65H98N2O24
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(CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)CO)O)O)O)N)O
InChI
InChI=1S/C65H98N2O24/c1-36-17-15-13-11-9-7-5-6-8-10-12-14-16-18-48(87-63-57(80)55(66)61(38(3)86-63)90-64-59(82)58(81)56(79)52(35-68)88-64)32-51-54(62(83)84)50(77)34-65(85,91-51)33-47(75)29-45(73)27-43(71)25-42(70)26-44(72)28-46(74)31-53(78)89-60(36)37(2)19-24-41(69)30-49(76)39-20-22-40(67-4)23-21-39/h5-18,20-23,36-38,41-48,50-52,54-61,63-64,67-75,77,79-82,85H,19,24-35,66H2,1-4H3,(H,83,84)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+
InChIKey
FZQYJNCKADYOTN-QVDADOJXSA-N
Compound name
(19E,21E,23E,25E,27E,29E,31E)-33-[4-amino-3-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,7,9,11,13,37-octahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-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

1290.651 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1291.6583 329.8
[M+Na]+ 1313.6402 333.3
[M-H]- 1289.6437 331.8
[M+NH4]+ 1308.6848 330.8
[M+K]+ 1329.6142 320.3
[M+H-H2O]+ 1273.6483 304.7
[M+HCOO]- 1335.6492 330.3
[M+CH3COO]- 1349.6649 331.7
[M+Na-2H]- 1311.6257 361.3
[M]+ 1290.6505 342.8
[M]- 1290.6515 342.8
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