CID 6474024

Nsc262187

Structural Information

Molecular Formula
C41H56N2O12
SMILES
CCCNCC1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C41H56N2O12/c1-11-16-42-18-26-31-36(49)29-28(35(26)48)30-38(24(7)34(29)47)55-41(9,39(30)50)53-17-15-27(52-10)21(4)37(54-25(8)44)23(6)33(46)22(5)32(45)19(2)13-12-14-20(3)40(51)43-31/h12-15,17,19,21-23,27,32-33,37,42,45-49H,11,16,18H2,1-10H3,(H,43,51)/b13-12+,17-15+,20-14-/t19-,21+,22+,23+,27-,32-,33+,37+,41-/m0/s1
InChIKey
BBAQUFDWUQOKBU-RDPMTGMHSA-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-(propylaminomethyl)-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

768.3833 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39058 270.8
[M+Na]+ 791.37252 277.0
[M-H]- 767.37602 266.8
[M+NH4]+ 786.41712 271.7
[M+K]+ 807.34646 264.0
[M+H-H2O]+ 751.38056 256.9
[M+HCOO]- 813.38150 272.9
[M+CH3COO]- 827.39715 275.6
[M+Na-2H]- 789.35797 275.9
[M]+ 768.38275 282.6
[M]- 768.38385 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.