CID 6444748

16784-03-5

Structural Information

Molecular Formula
C45H62N2O13
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)N(C(C)C)C(C)C)\C
InChI
InChI=1S/C45H62N2O13/c1-21(2)47(22(3)4)33(49)20-57-32-19-30-40(53)35-34(32)36-42(28(10)39(35)52)60-45(12,43(36)54)58-18-17-31(56-13)25(7)41(59-29(11)48)27(9)38(51)26(8)37(50)23(5)15-14-16-24(6)44(55)46-30/h14-19,21-23,25-27,31,37-38,41,50-53H,20H2,1-13H3,(H,46,55)/b15-14+,18-17+,24-16+
InChIKey
QHVUVGMQPCPTDZ-QMTLBGNESA-N
Compound name
[(9E,19E,21E)-27-[2-[di(propan-2-yl)amino]-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

0
Patents

838.4252 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43248 285.3
[M+Na]+ 861.41442 291.2
[M+NH4]+ 856.45902 288.5
[M+K]+ 877.38836 294.7
[M-H]- 837.41792 285.8
[M+Na-2H]- 859.39987 293.0
[M]+ 838.42465 287.4
[M]- 838.42575 287.4
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.