CID 6474026

Nsc244403

Structural Information

Molecular Formula
C38H49NO11S2
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)C(=C2C5SCCS5)O)O)/C
InChI
InChI=1S/C38H49NO11S2/c1-16-10-9-11-17(2)36(47)39-27-26(37-51-14-15-52-37)32(44)23-24(33(27)45)31(43)21(6)34-25(23)35(46)38(7,50-34)49-13-12-22(48-8)18(3)29(41)20(5)30(42)19(4)28(16)40/h9-13,16,18-20,22,28-30,37,40-45H,14-15H2,1-8H3,(H,39,47)/b10-9+,13-12+,17-11-/t16-,18+,19+,20-,22-,28-,29+,30+,38-/m0/s1
InChIKey
JBKKSTDPUVKULF-JFVCMHPNSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(1,3-dithiolan-2-yl)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.2747 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.28198 259.4
[M+Na]+ 782.26392 269.1
[M-H]- 758.26742 257.2
[M+NH4]+ 777.30852 262.1
[M+K]+ 798.23786 258.4
[M+H-H2O]+ 742.27196 247.4
[M+HCOO]- 804.27290 263.4
[M+CH3COO]- 818.28855 266.2
[M+Na-2H]- 780.24937 261.5
[M]+ 759.27415 275.2
[M]- 759.27525 275.2
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.