CID 6449385

N-(1-deoxy-4,6-o-benzylidene-d-fructos-1-yl)amphotericin b

Structural Information

Molecular Formula
C60H87NO22
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)O)OC3C(C(C(C(O3)C)O)NCC(=O)C(C4C(COC(O4)C5=CC=CC=C5)O)O)O
InChI
InChI=1S/C60H87NO22/c1-34-20-16-13-11-9-7-5-6-8-10-12-14-19-23-42(81-59-55(74)51(53(72)37(4)80-59)61-32-46(68)54(73)56-47(69)33-78-58(82-56)38-21-17-15-18-22-38)29-48-50(57(75)76)45(67)31-60(77,83-48)30-41(64)27-44(66)43(65)25-24-39(62)26-40(63)28-49(70)79-36(3)35(2)52(34)71/h5-23,34-37,39-45,47-48,50-56,58-59,61-67,69,71-74,77H,24-33H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,23-19+
InChIKey
YYVJNIYMABZJJH-JUDDJSFDSA-N
Compound name
(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1173.572 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.5793 320.5
[M+Na]+ 1196.5612 323.8
[M-H]- 1172.5647 320.8
[M+NH4]+ 1191.6058 321.3
[M+K]+ 1212.5352 310.7
[M+H-H2O]+ 1156.5693 297.3
[M+HCOO]- 1218.5702 321.1
[M+CH3COO]- 1232.5859 322.8
[M+Na-2H]- 1194.5467 348.5
[M]+ 1173.5715 335.3
[M]- 1173.5725 335.3
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.