CID 135511305

Nsc 145620

Structural Information

Molecular Formula
C41H49N3O12S
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/C5=NC=CS5)/C
InChI
InChI=1S/C41H49N3O12S/c1-18-11-10-12-19(2)39(52)44-30-25(17-43-40-42-14-16-57-40)34(49)27-28(35(30)50)33(48)23(6)37-29(27)38(51)41(8,56-37)54-15-13-26(53-9)20(3)36(55-24(7)45)22(5)32(47)21(4)31(18)46/h10-18,20-22,26,31-32,36,46-50H,1-9H3,(H,44,52)/b11-10+,15-13+,19-12-,43-17+/t18-,20+,21+,22+,26-,31-,32+,36+,41-/m0/s1
InChIKey
WTDKJIJXCNCPJY-WPTHNMSJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-1,3-thiazol-2-yliminomethyl]-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

807.3037 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.31098 265.0
[M+Na]+ 830.29292 273.9
[M-H]- 806.29642 262.6
[M+NH4]+ 825.33752 267.3
[M+K]+ 846.26686 261.3
[M+H-H2O]+ 790.30096 251.2
[M+HCOO]- 852.30190 268.5
[M+CH3COO]- 866.31755 271.2
[M+Na-2H]- 828.27837 266.2
[M]+ 807.30315 282.6
[M]- 807.30425 282.6
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.