CID 135554503

Brn 5418758

Structural Information

Molecular Formula
C44H60N2O15
SMILES
CCOCCOCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N2O15/c1-11-56-17-18-57-19-20-59-45-21-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)61-44(9,42(33)53)58-16-15-30(55-10)24(4)40(60-28(8)47)26(6)36(49)25(5)35(48)22(2)13-12-14-23(3)43(54)46-34/h12-16,21-22,24-26,30,35-36,40,48-52H,11,17-20H2,1-10H3,(H,46,54)/b13-12+,16-15+,23-14+,45-21+
InChIKey
MSZNOPNEFRZJDA-MPZSISIASA-N
Compound name
[(9E,19E,21E)-26-[(E)-2-(2-ethoxyethoxy)ethoxyiminomethyl]-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

0
References

0
Patents

856.39935 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.40663 279.7
[M+Na]+ 879.38857 285.1
[M-H]- 855.39207 275.6
[M+NH4]+ 874.43317 280.1
[M+K]+ 895.36251 271.4
[M+H-H2O]+ 839.39661 265.8
[M+HCOO]- 901.39755 281.2
[M+CH3COO]- 915.41320 283.6
[M+Na-2H]- 877.37402 284.2
[M]+ 856.39880 289.6
[M]- 856.39990 289.6
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.