CID 135511287

Nsc 144107

Structural Information

Molecular Formula
C40H53N3O13
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)/C=N/NCCO)/C
InChI
InChI=1S/C40H53N3O13/c1-18-11-10-12-19(2)39(52)43-30-25(17-42-41-14-15-44)34(49)27-28(35(30)50)33(48)23(6)37-29(27)38(51)40(8,56-37)54-16-13-26(53-9)20(3)36(55-24(7)45)22(5)32(47)21(4)31(18)46/h10-13,16-18,20-22,26,31-32,36,41,44,46-50H,14-15H2,1-9H3,(H,43,52)/b11-10+,16-13+,19-12-,42-17+/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
PGXMYUJXFHFMGR-DYOXLOHJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(E)-(2-hydroxyethylhydrazinylidene)methyl]-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

1
References

0
Patents

783.35785 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.36513 268.4
[M+Na]+ 806.34707 273.9
[M-H]- 782.35057 264.1
[M+NH4]+ 801.39167 269.1
[M+K]+ 822.32101 262.2
[M+H-H2O]+ 766.35511 254.5
[M+HCOO]- 828.35605 270.3
[M+CH3COO]- 842.37170 273.0
[M+Na-2H]- 804.33252 274.8
[M]+ 783.35730 280.4
[M]- 783.35840 280.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.