CID 3054987

Trestatin b

Structural Information

Molecular Formula
C37H63NO28
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)CO)CO)O)O)NC6C=C(C(C(C6O)O)O)CO
InChI
InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)20(48)17(10)45)19(47)25(53)33(58-8)63-30-12(5-41)60-34(27(55)22(30)50)64-31-13(6-42)61-35(28(56)23(31)51)65-32-14(7-43)62-37(29(57)24(32)52)66-36-26(54)21(49)18(46)11(4-40)59-36/h2,8,10-57H,3-7H2,1H3
InChIKey
WEDWQCPYKKZMDF-UHFFFAOYSA-N
Compound name
2-[5-[5-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

280
Patents

969.35364 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.36092 284.0
[M+Na]+ 992.34286 283.2
[M+NH4]+ 987.38746 284.4
[M+K]+ 1008.3168 289.3
[M-H]- 968.34636 278.5
[M+Na-2H]- 990.32831 308.5
[M]+ 969.35309 283.1
[M]- 969.35419 283.1
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