CID 6478760

(4r,5s,6r,9r,11e,13e,15r,16r)-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-15-(prop-2-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde

Structural Information

Molecular Formula
C33H51NO10
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/C33H51NO10/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/h1,11-12,14,17,20-24,26-27,29-33,37,39-40H,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
YWGSCGKAJHGCMC-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-ynoxymethyl)-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.3513 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.35858 239.9
[M+Na]+ 644.34052 244.8
[M-H]- 620.34402 241.6
[M+NH4]+ 639.38512 235.9
[M+K]+ 660.31446 243.8
[M+H-H2O]+ 604.34856 230.6
[M+HCOO]- 666.34950 241.2
[M+CH3COO]- 680.36515 265.5
[M+Na-2H]- 642.32597 227.8
[M]+ 621.35075 235.1
[M]- 621.35185 235.1
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.