CID 15953907

Nsc145612

Structural Information

Molecular Formula
C40H54N2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=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)O)CN(C)C)/C
InChI
InChI=1S/C40H54N2O12/c1-18-13-12-14-19(2)39(50)41-30-25(17-42(9)10)34(47)27-28(35(30)48)33(46)23(6)37-29(27)38(49)40(8,54-37)52-16-15-26(51-11)20(3)36(53-24(7)43)22(5)32(45)21(4)31(18)44/h12-16,18,20-22,26,31-32,36,44-48H,17H2,1-11H3,(H,41,50)/b13-12+,16-15+,19-14-/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
MLCFJDJPAIZRMR-WQDCEMHHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(dimethylamino)methyl]-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

1
Patents

754.3677 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.37498 269.7
[M+Na]+ 777.35692 275.7
[M-H]- 753.36042 266.4
[M+NH4]+ 772.40152 270.8
[M+K]+ 793.33086 262.2
[M+H-H2O]+ 737.36496 255.7
[M+HCOO]- 799.36590 272.0
[M+CH3COO]- 813.38155 274.6
[M+Na-2H]- 775.34237 275.2
[M]+ 754.36715 283.1
[M]- 754.36825 283.1
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

patents stripe