CID 155293264

Ns00073725

Structural Information

Molecular Formula
C54H87NO13
SMILES
C[C@H]1C=C[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](CC(=CC=CC(=O)O[C@@H]([C@H](C=C[C@@H](C[C@@H]1OC)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)C)OC)OC
InChI
InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16?,24-21?,25-22?,27-17+,35-18?/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1
InChIKey
LOYDTENNTZZQJM-GCQMWJTFSA-N
Compound name
N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.61774 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.62502 324.7
[M+Na]+ 980.60696 328.4
[M-H]- 956.61046 326.9
[M+NH4]+ 975.65156 325.8
[M+K]+ 996.58090 305.6
[M+H-H2O]+ 940.61500 298.5
[M+HCOO]- 1002.6159 325.8
[M+CH3COO]- 1016.6316 327.5
[M+Na-2H]- 978.59241 349.4
[M]+ 957.61719 346.9
[M]- 957.61829 346.9
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.