CID 6478747

[(2r,3r,4e,6e,9r,12r,13s,14r)-12-[(2r,3r,4s,5s,6r)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl n-allylcarbamate

Structural Information

Molecular Formula
C34H54N2O11
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)COC(=O)NCC=C
InChI
InChI=1S/C34H54N2O11/c1-9-13-35-34(43)44-18-24-14-19(3)11-12-25(38)20(4)15-23(17-37)32(21(5)26(39)16-28(40)46-27(24)10-2)47-33-31(42)29(36(7)8)30(41)22(6)45-33/h9,11-12,14,17,20-24,26-27,29-33,39,41-42H,1,10,13,15-16,18H2,2-8H3,(H,35,43)/b12-11+,19-14+/t20-,21+,22-,23?,24-,26-,27-,29+,30-,31-,32-,33+/m1/s1
InChIKey
DDCMIPYPLWJXEE-LZLQHPROSA-N
Compound name
[(2R,3R,4E,6E,9R,12R,13S,14R)-12-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-11-formyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.37274 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.38002 260.5
[M+Na]+ 689.36196 260.6
[M-H]- 665.36546 264.0
[M+NH4]+ 684.40656 253.9
[M+K]+ 705.33590 262.8
[M+H-H2O]+ 649.37000 256.3
[M+HCOO]- 711.37094 265.5
[M+CH3COO]- 725.38659 278.1
[M+Na-2H]- 687.34741 302.4
[M]+ 666.37219 287.6
[M]- 666.37329 287.6
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.