CID 6444769

17555-08-7

Structural Information

Molecular Formula
C42H57N3O12
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)C)O)O)\C
InChI
InChI=1S/C42H57N3O12/c1-20-12-11-13-21(2)41(53)43-31-32(45-17-15-44(9)16-18-45)37(51)28-29(36(31)50)35(49)25(6)39-30(28)40(52)42(8,57-39)55-19-14-27(54-10)22(3)38(56-26(7)46)24(5)34(48)23(4)33(20)47/h11-14,19-20,22-24,27,33-34,38,47-51H,15-18H2,1-10H3,(H,43,53)/b12-11+,19-14+,21-13+
InChIKey
ZEYYVXQBWOTCFV-XMMCGXQGSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylpiperazin-1-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.3942 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.40148 277.3
[M+Na]+ 818.38342 282.9
[M+NH4]+ 813.42802 279.7
[M+K]+ 834.35736 287.9
[M-H]- 794.38692 277.0
[M+Na-2H]- 816.36887 282.5
[M]+ 795.39365 278.5
[M]- 795.39475 278.5
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.