CID 135459718

Schembl30478465

Structural Information

Molecular Formula
C45H62N2O13
SMILES
CCCC(CCC)O/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C45H62N2O13/c1-12-15-29(16-13-2)60-46-21-30-35-40(53)33-32(39(30)52)34-42(27(8)38(33)51)59-45(10,43(34)54)57-20-19-31(56-11)24(5)41(58-28(9)48)26(7)37(50)25(6)36(49)22(3)17-14-18-23(4)44(55)47-35/h14,17-22,24-26,29,31,36-37,41,49-53H,12-13,15-16H2,1-11H3,(H,47,55)/b17-14+,20-19+,23-18-,46-21+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
MRFQSTMMPVVTNB-BHQMXURQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-heptan-4-yloxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

1
References

1
Patents

838.4252 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43248 279.4
[M+Na]+ 861.41442 285.2
[M-H]- 837.41792 276.1
[M+NH4]+ 856.45902 280.3
[M+K]+ 877.38836 271.2
[M+H-H2O]+ 821.42246 265.2
[M+HCOO]- 883.42340 281.3
[M+CH3COO]- 897.43905 283.8
[M+Na-2H]- 859.39987 285.1
[M]+ 838.42465 292.3
[M]- 838.42575 292.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe