CID 3009010

Mepartricin a

Structural Information

Molecular Formula
C60H88N2O19
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC3C(C(CC(O3)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(C=CC=CC=CC=CC=CC=CC=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)NC)O)O)O)O)O)O)O)O)C(=O)OC)O)N)O
InChI
InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?/m1/s1
InChIKey
GVEVTKSEPQUIJA-AKZXFYOWSA-N
Compound name
methyl 33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

99
References

2741
Patents

1140.5981 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.6054 344.2
[M+Na]+ 1163.5873 346.0
[M+NH4]+ 1158.6319 346.7
[M+K]+ 1179.5613 347.3
[M-H]- 1139.5908 341.7
[M+Na-2H]- 1161.5728 365.1
[M]+ 1140.5976 346.1
[M]- 1140.5986 346.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe