CID 6446340

Antibiotic 67-121 a

Structural Information

Molecular Formula
C59H88N2O19
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)O)N)O
InChI
InChI=1S/C59H88N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-47(78-58-55(73)53(60)54(72)37(3)77-58)32-50-52(57(74)75)49(70)34-59(76,80-50)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(61-4)23-21-38/h5-18,20-23,35-37,40-47,49-50,52-56,58,61-68,70,72-73,76H,19,24-34,60H2,1-4H3,(H,74,75)/b6-5+,9-7+,10-8+,13-11-,14-12+,17-15-,18-16+
InChIKey
FVOHYQMTNYOFFF-AWJKCDPHSA-N
Compound name
(19Z,21Z,23E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-6-methyloxan-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

1128.5981 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.6054 341.1
[M+Na]+ 1151.5873 343.0
[M+NH4]+ 1146.6319 343.7
[M+K]+ 1167.5613 344.2
[M-H]- 1127.5908 338.7
[M+Na-2H]- 1149.5728 361.8
[M]+ 1128.5976 343.1
[M]- 1128.5986 343.1
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.