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

1
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

patents stripe