CID 6444633

13929-39-0

Structural Information

Molecular Formula
C45H54N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=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)OCC(=O)NC5=CC=CC=C5)\C
InChI
InChI=1S/C45H54N2O13/c1-22-14-13-15-23(2)44(55)47-30-20-32(57-21-33(49)46-29-16-11-10-12-17-29)34-35(40(30)53)39(52)27(6)42-36(34)43(54)45(8,60-42)58-19-18-31(56-9)24(3)41(59-28(7)48)26(5)38(51)25(4)37(22)50/h10-20,22,24-26,31,37-38,41,50-53H,21H2,1-9H3,(H,46,49)(H,47,55)/b14-13+,19-18+,23-15+
InChIKey
XWUFBLUKDLTJDE-WSDNBYAVSA-N
Compound name
[(9E,19E,21E)-27-(2-anilino-2-oxoethoxy)-2,15,17,29-tetrahydroxy-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

0
References

2
Patents

830.3626 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.36988 282.0
[M+Na]+ 853.35182 287.9
[M+NH4]+ 848.39642 285.0
[M+K]+ 869.32576 292.0
[M-H]- 829.35532 282.4
[M+Na-2H]- 851.33727 289.0
[M]+ 830.36205 283.9
[M]- 830.36315 283.9
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

patents stripe