CID 6474132

Nsc244406

Structural Information

Molecular Formula
C42H51NO14
SMILES
C[C@H]1/C=C/C=C(\C(=NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)OC(=O)C)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OC(=O)C)C)O)C)OC(=O)C)C)OC)C)OC)/C
InChI
InChI=1S/C42H51NO14/c1-19-14-13-15-20(2)41(52-12)43-28-18-29(47)31-32(35(28)49)38(56-27(9)46)24(6)39-33(31)40(50)42(10,57-39)53-17-16-30(51-11)21(3)37(55-26(8)45)23(5)34(48)22(4)36(19)54-25(7)44/h13-19,21-23,30,34,36-37,48H,1-12H3/b14-13+,17-16+,20-15-,43-41?/t19-,21+,22-,23+,30-,34+,36-,37+,42-/m0/s1
InChIKey
LBSCKRSSLPWJGV-TVOYVANDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,13-diacetyloxy-15-hydroxy-11,23-dimethoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,23,25-octaen-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.33093 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.33821 274.4
[M+Na]+ 816.32015 279.8
[M-H]- 792.32365 272.5
[M+NH4]+ 811.36475 275.3
[M+K]+ 832.29409 263.5
[M+H-H2O]+ 776.32819 260.3
[M+HCOO]- 838.32913 276.5
[M+CH3COO]- 852.34478 279.1
[M+Na-2H]- 814.30560 277.8
[M]+ 793.33038 287.0
[M]- 793.33148 287.0
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.