CID 6478939

2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6s)-5-benzyloxy-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
C37H55NO11
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)OCC3=CC=CC=C3)N(C)C)O)CC=O)C)\C)CO
InChI
InChI=1S/C37H55NO11/c1-7-30-27(20-40)17-22(2)13-14-28(41)23(3)18-26(15-16-39)34(24(4)29(42)19-31(43)47-30)48-37-33(44)32(38(5)6)35(36(45)49-37)46-21-25-11-9-8-10-12-25/h8-14,16-17,23-24,26-27,29-30,32-37,40,42,44-45H,7,15,18-21H2,1-6H3/b14-13+,22-17+/t23-,24+,26+,27-,29-,30-,32-,33-,34-,35+,36+,37-/m1/s1
InChIKey
PPOWYIATKIPGFU-IJERQIOESA-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-phenylmethoxyoxan-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

689.3775 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.38478 265.9
[M+Na]+ 712.36672 265.3
[M-H]- 688.37022 270.9
[M+NH4]+ 707.41132 257.1
[M+K]+ 728.34066 267.3
[M+H-H2O]+ 672.37476 259.7
[M+HCOO]- 734.37570 268.9
[M+CH3COO]- 748.39135 276.7
[M+Na-2H]- 710.35217 305.7
[M]+ 689.37695 265.2
[M]- 689.37805 265.2
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.