CID 198783

Respinomycin a2

Structural Information

Molecular Formula
C43H58N2O15
SMILES
CC1C(C(C(C(O1)OC2C(OC(CC2(C)N)OC3C(C(C4OC5=C(C3(O4)C)C=CC6=C5C(=O)C7=C(C6=O)C=C8CC(C(CC8=C7O)OC)(C)O)O)N(C)C)C)OC)(C)O)O
InChI
InChI=1S/C43H58N2O15/c1-17-34(50)42(5,52)37(54-10)39(56-17)59-35-18(2)55-25(16-40(35,3)44)57-36-28(45(7)8)32(49)38-58-33-23(43(36,6)60-38)12-11-20-27(33)31(48)26-22(29(20)46)13-19-15-41(4,51)24(53-9)14-21(19)30(26)47/h11-13,17-18,24-25,28,32,34-39,47,49-52H,14-16,44H2,1-10H3
InChIKey
RMEJXXRMYWGEAP-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-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

2
References

1
Patents

842.3837 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.39098 286.7
[M+Na]+ 865.37292 289.5
[M-H]- 841.37642 283.1
[M+NH4]+ 860.41752 288.3
[M+K]+ 881.34686 282.7
[M+H-H2O]+ 825.38096 284.3
[M+HCOO]- 887.38190 289.3
[M+CH3COO]- 901.39755 292.0
[M+Na-2H]- 863.35837 314.8
[M]+ 842.38315 301.9
[M]- 842.38425 301.9
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