CID 6444208

Ornithylamphotericin methyl ester

Structural Information

Molecular Formula
C53H85N3O18
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)NC(=O)C(CCCN)N)O
InChI
InChI=1S/C53H85N3O18/c1-31-19-16-14-12-10-8-6-7-9-11-13-15-17-20-38(73-52-49(66)46(48(65)34(4)72-52)56-50(67)39(55)21-18-24-54)28-43-45(51(68)70-5)42(62)30-53(69,74-43)29-37(59)26-41(61)40(60)23-22-35(57)25-36(58)27-44(63)71-33(3)32(2)47(31)64/h6-17,19-20,31-43,45-49,52,57-62,64-66,69H,18,21-30,54-55H2,1-5H3,(H,56,67)/b7-6+,10-8+,11-9+,14-12+,15-13+,19-16+,20-17+
InChIKey
VZFNAPRHHZYCLT-VMSMOWBYSA-N
Compound name
methyl (19E,21E,23E,25E,27E,29E,31E)-33-[4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-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

9
References

0
Patents

1051.5828 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5901 309.4
[M+Na]+ 1074.5720 311.8
[M-H]- 1050.5755 307.9
[M+NH4]+ 1069.6166 309.2
[M+K]+ 1090.5460 299.0
[M+H-H2O]+ 1034.5801 281.3
[M+HCOO]- 1096.5810 309.3
[M+CH3COO]- 1110.5967 311.4
[M+Na-2H]- 1072.5575 338.5
[M]+ 1051.5823 322.1
[M]- 1051.5833 322.1
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