CID 155293272

Ns00073726

Structural Information

Molecular Formula
C53H85NO14
SMILES
C[C@H]1C=C[C@H](C[C@@H]([C@H]([C@H]2[C@H](C(=CC(=O)O2)C[C@@H](CC(=CC=CC(=O)O[C@@H]([C@H](C=C[C@@H](C[C@@H]1O)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)C)OC)O)C)OC)OC
InChI
InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15?,23-20?,24-21?,26-16+,33-17?/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
InChIKey
MINVLQAHLUCDIO-UPMFDDDXSA-N
Compound name
N-[(E,4R,5R,9S,10S,11S)-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

959.597 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.60428 320.6
[M+Na]+ 982.58622 324.0
[M-H]- 958.58972 322.6
[M+NH4]+ 977.63082 321.6
[M+K]+ 998.56016 302.1
[M+H-H2O]+ 942.59426 294.6
[M+HCOO]- 1004.5952 321.7
[M+CH3COO]- 1018.6109 326.0
[M+Na-2H]- 980.57167 346.0
[M]+ 959.59645 341.9
[M]- 959.59755 341.9
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.