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 297.0
[M+Na]+ 995.48757 303.9
[M-H]- 971.49107 294.1
[M+NH4]+ 990.53217 298.2
[M+K]+ 1011.4615 288.9
[M+H-H2O]+ 955.49561 281.8
[M+HCOO]- 1017.4966 298.8
[M+CH3COO]- 1031.5122 300.8
[M+Na-2H]- 993.47302 302.4
[M]+ 972.49780 311.4
[M]- 972.49890 311.4
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.