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 316.7
[M+Na]+ 1151.5873 320.6
[M-H]- 1127.5908 317.4
[M+NH4]+ 1146.6319 317.5
[M+K]+ 1167.5613 306.0
[M+H-H2O]+ 1111.5954 287.5
[M+HCOO]- 1173.5963 317.4
[M+CH3COO]- 1187.6120 319.2
[M+Na-2H]- 1149.5728 345.2
[M]+ 1128.5976 333.6
[M]- 1128.5986 333.6
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