CID 6478938

2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6s)-4-(dimethylamino)-3,6-dihydroxy-5-methoxy-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
C31H51NO11
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)OC)N(C)C)O)CC=O)C)\C)CO
InChI
InChI=1S/C31H51NO11/c1-8-24-21(16-34)13-17(2)9-10-22(35)18(3)14-20(11-12-33)28(19(4)23(36)15-25(37)41-24)42-31-27(38)26(32(5)6)29(40-7)30(39)43-31/h9-10,12-13,18-21,23-24,26-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20+,21-,23-,24-,26-,27-,28-,29+,30+,31-/m1/s1
InChIKey
JIYNONKRUNAEKP-JZBPNKPVSA-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-methoxyoxan-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

613.3462 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.35348 246.7
[M+Na]+ 636.33542 248.2
[M-H]- 612.33892 249.4
[M+NH4]+ 631.38002 242.0
[M+K]+ 652.30936 250.4
[M+H-H2O]+ 596.34346 243.0
[M+HCOO]- 658.34440 250.8
[M+CH3COO]- 672.36005 263.3
[M+Na-2H]- 634.32087 234.6
[M]+ 613.34565 247.0
[M]- 613.34675 247.0
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.