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 311.7
[M+Na]+ 1088.5877 314.2
[M-H]- 1064.5912 310.2
[M+NH4]+ 1083.6323 311.5
[M+K]+ 1104.5617 301.2
[M+H-H2O]+ 1048.5958 283.6
[M+HCOO]- 1110.5967 311.5
[M+CH3COO]- 1124.6124 313.6
[M+Na-2H]- 1086.5732 341.0
[M]+ 1065.5980 324.4
[M]- 1065.5990 324.4
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