CID 135459748

Schembl30248465

Structural Information

Molecular Formula
C44H58N2O15
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(CC(C)C)C(=O)O)/C
InChI
InChI=1S/C44H58N2O15/c1-19(2)17-29(43(55)56)61-45-18-27-33-38(52)31-30(37(27)51)32-40(25(8)36(31)50)60-44(10,41(32)53)58-16-15-28(57-11)22(5)39(59-26(9)47)24(7)35(49)23(6)34(48)20(3)13-12-14-21(4)42(54)46-33/h12-16,18-20,22-24,28-29,34-35,39,48-52H,17H2,1-11H3,(H,46,54)(H,55,56)/b13-12+,16-15+,21-14-,45-18+/t20-,22+,23+,24+,28-,29?,34-,35+,39+,44-/m0/s1
InChIKey
GGPTZQZNSWBJNM-LUVMFOLASA-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-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

854.3837 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.39098 276.3
[M+Na]+ 877.37292 281.3
[M-H]- 853.37642 274.0
[M+NH4]+ 872.41752 277.3
[M+K]+ 893.34686 267.6
[M+H-H2O]+ 837.38096 261.9
[M+HCOO]- 899.38190 278.3
[M+CH3COO]- 913.39755 280.8
[M+Na-2H]- 875.35837 283.1
[M]+ 854.38315 290.8
[M]- 854.38425 290.8
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