CID 135554527

Brn 5419079

Structural Information

Molecular Formula
C54H72N2O14
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCCCCCCCCCCOC5=CC=CC=C5)\C
InChI
InChI=1S/C54H72N2O14/c1-31-22-21-23-32(2)53(64)56-44-39(30-55-68-28-20-15-13-11-10-12-14-19-27-66-38-24-17-16-18-25-38)48(61)41-42(49(44)62)47(60)36(6)51-43(41)52(63)54(8,70-51)67-29-26-40(65-9)33(3)50(69-37(7)57)35(5)46(59)34(4)45(31)58/h16-18,21-26,29-31,33-35,40,45-46,50,58-62H,10-15,19-20,27-28H2,1-9H3,(H,56,64)/b22-21+,29-26+,32-23+,55-30+
InChIKey
UYRQLHFJGJYZQL-YVOOQVFCSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-10-phenoxydecoxyiminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.49835 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.50563 305.5
[M+Na]+ 995.48757 311.2
[M+NH4]+ 990.53217 308.3
[M+K]+ 1011.4615 314.3
[M-H]- 971.49107 306.0
[M+Na-2H]- 993.47302 311.9
[M]+ 972.49780 307.5
[M]- 972.49890 307.5
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.