CID 6478940

2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6s)-5-allyloxy-4-(dimethylamino)-3,6-dihydroxy-tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Structural Information

Molecular Formula
C33H53NO11
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)OCC=C)N(C)C)O)CC=O)C)\C)CO
InChI
InChI=1S/C33H53NO11/c1-8-14-42-31-28(34(6)7)29(40)33(45-32(31)41)44-30-21(5)25(38)17-27(39)43-26(9-2)23(18-36)15-19(3)10-11-24(37)20(4)16-22(30)12-13-35/h8,10-11,13,15,20-23,25-26,28-33,36,38,40-41H,1,9,12,14,16-18H2,2-7H3/b11-10+,19-15+/t20-,21+,22+,23-,25-,26-,28-,29-,30-,31+,32+,33-/m1/s1
InChIKey
OODPFTXJNFCMLA-JEGCDKLLSA-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-prop-2-enoxyoxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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

639.3619 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.36918 253.4
[M+Na]+ 662.35112 254.2
[M-H]- 638.35462 255.7
[M+NH4]+ 657.39572 247.5
[M+K]+ 678.32506 255.5
[M+H-H2O]+ 622.35916 249.4
[M+HCOO]- 684.36010 257.0
[M+CH3COO]- 698.37575 268.5
[M+Na-2H]- 660.33657 240.5
[M]+ 639.36135 253.6
[M]- 639.36245 253.6
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.