CID 5488723

Melitin

Structural Information

Molecular Formula
C39H50O24
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)C)O)O)O)O
InChI
InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3
InChIKey
OVHQWOXKMOVDJP-UHFFFAOYSA-N
Compound name
7-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

925
Patents

902.2692 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.27648 282.4
[M+Na]+ 925.25842 285.7
[M-H]- 901.26192 279.8
[M+NH4]+ 920.30302 284.4
[M+K]+ 941.23236 283.4
[M+H-H2O]+ 885.26646 283.1
[M+HCOO]- 947.26740 285.2
[M+CH3COO]- 961.28305 288.0
[M+Na-2H]- 923.24387 310.8
[M]+ 902.26865 291.6
[M]- 902.26975 291.6
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