CID 135554517

Brn 5418683

Structural Information

Molecular Formula
C43H58N2O15
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/OCCOCCOC)\C
InChI
InChI=1S/C43H58N2O15/c1-21-12-11-13-22(2)42(53)45-33-28(20-44-58-19-18-56-17-16-54-9)37(50)30-31(38(33)51)36(49)26(6)40-32(30)41(52)43(8,60-40)57-15-14-29(55-10)23(3)39(59-27(7)46)25(5)35(48)24(4)34(21)47/h11-15,20-21,23-25,29,34-35,39,47-51H,16-19H2,1-10H3,(H,45,53)/b12-11+,15-14+,22-13+,44-20+
InChIKey
PVXBVHYSDNJIRX-VPQNUPQVSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-2-(2-methoxyethoxy)ethoxyiminomethyl]-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

842.3837 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.39098 277.6
[M+Na]+ 865.37292 283.1
[M-H]- 841.37642 273.6
[M+NH4]+ 860.41752 278.1
[M+K]+ 881.34686 269.4
[M+H-H2O]+ 825.38096 263.9
[M+HCOO]- 887.38190 279.2
[M+CH3COO]- 901.39755 281.7
[M+Na-2H]- 863.35837 282.1
[M]+ 842.38315 287.6
[M]- 842.38425 287.6
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.