CID 135554493

Af/bo

Structural Information

Molecular Formula
C45H54N2O13
SMILES
C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCC5=CC=CC=C5)\C
InChI
InChI=1S/C45H54N2O13/c1-22-14-13-15-23(2)44(55)47-35-30(20-46-58-21-29-16-11-10-12-17-29)39(52)32-33(40(35)53)38(51)27(6)42-34(32)43(54)45(8,60-42)57-19-18-31(56-9)24(3)41(59-28(7)48)26(5)37(50)25(4)36(22)49/h10-20,22,24-26,31,36-37,41,49-53H,21H2,1-9H3,(H,47,55)/b14-13+,19-18+,23-15+,46-20+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
KTMFTCHPPRXEJE-MTVJSGLLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-phenylmethoxyiminomethyl]-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

830.3626 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.36988 278.3
[M+Na]+ 853.35182 285.2
[M-H]- 829.35532 275.4
[M+NH4]+ 848.39642 279.7
[M+K]+ 869.32576 271.2
[M+H-H2O]+ 813.35986 263.5
[M+HCOO]- 875.36080 280.7
[M+CH3COO]- 889.37645 283.1
[M+Na-2H]- 851.33727 283.1
[M]+ 830.36205 293.1
[M]- 830.36315 293.1
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.