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 281.4
[M+Na]+ 860.39402 287.2
[M-H]- 836.39752 277.1
[M+NH4]+ 855.43862 281.9
[M+K]+ 876.36796 276.1
[M+H-H2O]+ 820.40206 266.3
[M+HCOO]- 882.40300 282.8
[M+CH3COO]- 896.41865 285.2
[M+Na-2H]- 858.37947 281.4
[M]+ 837.40425 291.4
[M]- 837.40535 291.4
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.