CID 155802072

Dtxsid001335064

Structural Information

Molecular Formula
C24H40N2O16
SMILES
CC(C(C(=O)O)N=C1C[C@](CC(=C1OC)N)(COC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C24H40N2O16/c1-8(40-23-19(34)17(32)15(30)12(6-28)42-23)13(21(35)36)26-10-4-24(37,3-9(25)20(10)38-2)7-39-22-18(33)16(31)14(29)11(5-27)41-22/h8,11-19,22-23,27-34,37H,3-7,25H2,1-2H3,(H,35,36)/t8?,11?,12?,13?,14?,15?,16?,17?,18?,19?,22?,23?,24-/m1/s1
InChIKey
KWXJRWPHAXEWHT-TZTIUKEMSA-N
Compound name
2-[[(5R)-3-amino-5-hydroxy-2-methoxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-ylidene]amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.2378 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.24508 229.8
[M+Na]+ 635.22702 229.1
[M-H]- 611.23052 225.1
[M+NH4]+ 630.27162 229.6
[M+K]+ 651.20096 227.8
[M+H-H2O]+ 595.23506 219.4
[M+HCOO]- 657.23600 231.6
[M+CH3COO]- 671.25165 235.7
[M+Na-2H]- 633.21247 258.5
[M]+ 612.23725 234.5
[M]- 612.23835 234.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.