CID 164411

Respinomycin a1

Structural Information

Molecular Formula
C51H72N2O20
SMILES
CC1C(C(C(C(O1)OC2C(C(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC6=C5OC7C(C(C(C6(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)O)(C)O)OC)(C)N)N(C)C)O)(C)O)OC)OC)(C)O)O
InChI
InChI=1S/C51H72N2O20/c1-19-37(58)49(6,61)42(64-12)45(67-19)71-36-27-22(17-48(5,60)41(36)63-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)70-44-34(57)30(53(9)10)40(51(25,8)73-44)69-26-18-47(4,52)39(21(3)66-26)72-46-43(65-13)50(7,62)38(59)20(2)68-46/h14-16,19-21,26,30,34,36-46,55,57-62H,17-18,52H2,1-13H3
InChIKey
SIBIUPQXDIJVOG-UHFFFAOYSA-N
Compound name
24-[4-amino-5-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

1032.4679 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.4752 318.6
[M+Na]+ 1055.4571 321.6
[M-H]- 1031.4606 316.2
[M+NH4]+ 1050.5017 320.4
[M+K]+ 1071.4311 313.2
[M+H-H2O]+ 1015.4652 319.8
[M+HCOO]- 1077.4661 320.6
[M+CH3COO]- 1091.4818 322.5
[M+Na-2H]- 1053.4426 348.6
[M]+ 1032.4674 332.6
[M]- 1032.4684 332.6
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