CID 135554532

Brn 5418695

Structural Information

Molecular Formula
C44H59N3O13
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/OCCN5CCCC5)\C
InChI
InChI=1S/C44H59N3O13/c1-22-13-12-14-23(2)43(55)46-34-29(21-45-58-20-18-47-16-10-11-17-47)38(52)31-32(39(34)53)37(51)27(6)41-33(31)42(54)44(8,60-41)57-19-15-30(56-9)24(3)40(59-28(7)48)26(5)36(50)25(4)35(22)49/h12-15,19,21-22,24-26,30,35-36,40,49-53H,10-11,16-18,20H2,1-9H3,(H,46,55)/b13-12+,19-15+,23-14+,45-21+
InChIKey
MTGMQUAPXFFFJH-ULJCARGJSA-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)-2-pyrrolidin-1-ylethoxyiminomethyl]-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

837.4048 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.41208 286.1
[M+Na]+ 860.39402 291.9
[M+NH4]+ 855.43862 288.8
[M+K]+ 876.36796 295.5
[M-H]- 836.39752 286.0
[M+Na-2H]- 858.37947 289.0
[M]+ 837.40425 287.7
[M]- 837.40535 287.7
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.