CID 6476473

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-{2-[bis(2-chloroethyl)amino]-2-oxoethoxy}-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C43H56Cl2N2O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N(CCCl)CCCl)/C
InChI
InChI=1S/C43H56Cl2N2O13/c1-21-11-10-12-22(2)42(55)46-28-19-30(57-20-31(49)47(16-14-44)17-15-45)32-33(38(28)53)37(52)26(6)40-34(32)41(54)43(8,60-40)58-18-13-29(56-9)23(3)39(59-27(7)48)25(5)36(51)24(4)35(21)50/h10-13,18-19,21,23-25,29,35-36,39,50-53H,14-17,20H2,1-9H3,(H,46,55)/b11-10+,18-13+,22-12-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1
InChIKey
PTYVCIVEJQEWFZ-UROAKVGASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[bis(2-chloroethyl)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

878.3159 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.32318 257.4
[M+Na]+ 901.30512 263.4
[M-H]- 877.30862 255.1
[M+NH4]+ 896.34972 258.8
[M+K]+ 917.27906 249.6
[M+H-H2O]+ 861.31316 243.9
[M+HCOO]- 923.31410 260.3
[M+CH3COO]- 937.32975 263.2
[M+Na-2H]- 899.29057 265.7
[M]+ 878.31535 271.6
[M]- 878.31645 271.6
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.