CID 6478942

2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6s)-4-(dimethylamino)-3,6-dihydroxy-5-[(z)-3-(3-quinolyl)prop-1-enoxy]tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Structural Information

Molecular Formula
C50H72N2O15
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O)O/C=C\CC3=CC4=CC=CC=C4N=C3)N(C)C)O)CC=O)C)\C)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)OC
InChI
InChI=1S/C50H72N2O15/c1-10-39-35(27-63-50-47(61-9)46(60-8)42(57)31(5)64-50)22-28(2)17-18-37(54)29(3)23-34(19-20-53)44(30(4)38(55)25-40(56)65-39)66-49-43(58)41(52(6)7)45(48(59)67-49)62-21-13-14-32-24-33-15-11-12-16-36(33)51-26-32/h11-13,15-18,20-22,24,26,29-31,34-35,38-39,41-50,55,57-59H,10,14,19,23,25,27H2,1-9H3/b18-17+,21-13-,28-22+/t29-,30+,31-,34+,35-,38-,39-,41-,42-,43-,44-,45+,46-,47-,48+,49-,50-/m1/s1
InChIKey
UJHJHQAGBOLEKP-RZPVUEKFSA-N
Compound name
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6S)-4-(dimethylamino)-3,6-dihydroxy-5-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.4933 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.50058 319.8
[M+Na]+ 963.48252 324.3
[M-H]- 939.48602 315.9
[M+NH4]+ 958.52712 319.9
[M+K]+ 979.45646 306.0
[M+H-H2O]+ 923.49056 301.2
[M+HCOO]- 985.49150 320.0
[M+CH3COO]- 999.50715 322.1
[M+Na-2H]- 961.46797 341.7
[M]+ 940.49275 332.2
[M]- 940.49385 332.2
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.