CID 135459747

Schembl29625743

Structural Information

Molecular Formula
C43H56N2O15
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/OC(C(C)C)C(=O)O)/C
InChI
InChI=1S/C43H56N2O15/c1-18(2)37(42(54)55)60-44-17-26-31-36(51)29-28(35(26)50)30-39(24(8)34(29)49)59-43(10,40(30)52)57-16-15-27(56-11)21(5)38(58-25(9)46)23(7)33(48)22(6)32(47)19(3)13-12-14-20(4)41(53)45-31/h12-19,21-23,27,32-33,37-38,47-51H,1-11H3,(H,45,53)(H,54,55)/b13-12+,16-15+,20-14-,44-17+/t19-,21+,22+,23+,27-,32-,33+,37?,38+,43-/m0/s1
InChIKey
HEZQEQLOBPJJSI-RYQYOLRISA-N
Compound name
2-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]oxy-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

840.36804 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.37532 274.3
[M+Na]+ 863.35726 279.3
[M-H]- 839.36076 272.0
[M+NH4]+ 858.40186 275.3
[M+K]+ 879.33120 265.7
[M+H-H2O]+ 823.36530 259.9
[M+HCOO]- 885.36624 276.4
[M+CH3COO]- 899.38189 278.9
[M+Na-2H]- 861.34271 281.0
[M]+ 840.36749 288.8
[M]- 840.36859 288.8
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