CID 6447478

N-d-lysylamphotericin b methyl ester

Structural Information

Molecular Formula
C54H87N3O18
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(CCCCN)N)O
InChI
InChI=1S/C54H87N3O18/c1-32-20-16-14-12-10-8-6-7-9-11-13-15-17-21-39(74-53-50(67)47(49(66)35(4)73-53)57-51(68)40(56)22-18-19-25-55)29-44-46(52(69)71-5)43(63)31-54(70,75-44)30-38(60)27-42(62)41(61)24-23-36(58)26-37(59)28-45(64)72-34(3)33(2)48(32)65/h6-17,20-21,32-44,46-50,53,58-63,65-67,70H,18-19,22-31,55-56H2,1-5H3,(H,57,68)/b7-6+,10-8+,11-9+,14-12+,15-13+,20-16+,21-17+
InChIKey
UNNPLYIBPSUWJJ-VHBFWJSBSA-N
Compound name
methyl (19E,21E,23E,25E,27E,29E,31E)-33-[4-(2,6-diaminohexanoylamino)-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

0
References

0
Patents

1065.5985 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.6058 328.5
[M+Na]+ 1088.5877 329.7
[M+NH4]+ 1083.6323 330.6
[M+K]+ 1104.5617 330.7
[M-H]- 1064.5912 325.0
[M+Na-2H]- 1086.5732 348.1
[M]+ 1065.5980 329.8
[M]- 1065.5990 329.8
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

No patent data available for this compound.