CID 6478761

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

Structural Information

Molecular Formula
C33H53NO10
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C=O)C)\C)COCC=C
InChI
InChI=1S/C33H53NO10/c1-9-13-41-18-24-14-19(3)11-12-25(36)20(4)15-23(17-35)32(21(5)26(37)16-28(38)43-27(24)10-2)44-33-31(40)29(34(7)8)30(39)22(6)42-33/h9,11-12,14,17,20-24,26-27,29-33,37,39-40H,1,10,13,15-16,18H2,2-8H3/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1
InChIKey
NVWNYKJXYSHAKB-LZLQHPROSA-N
Compound name
(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-(prop-2-enoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.36694 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.37422 250.7
[M+Na]+ 646.35616 252.4
[M-H]- 622.35966 254.4
[M+NH4]+ 641.40076 246.3
[M+K]+ 662.33010 253.4
[M+H-H2O]+ 606.36420 246.8
[M+HCOO]- 668.36514 255.7
[M+CH3COO]- 682.38079 267.7
[M+Na-2H]- 644.34161 237.7
[M]+ 623.36639 251.2
[M]- 623.36749 251.2
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.