CID 169502017

6-[5-[(2s,4s,5s,7s)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C32H53N3O11
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OC2C(C(C(C(O2)C(=O)O)O)O)O)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
InChI
InChI=1S/C32H53N3O11/c1-15(2)18(12-20(33)21(36)13-19(16(3)4)28(40)35-14-32(5,6)31(34)43)10-17-8-9-22(44-7)23(11-17)45-30-26(39)24(37)25(38)27(46-30)29(41)42/h8-9,11,15-16,18-21,24-27,30,36-39H,10,12-14,33H2,1-7H3,(H2,34,43)(H,35,40)(H,41,42)/t18-,19-,20-,21-,24?,25?,26?,27?,30?/m0/s1
InChIKey
NYEBHWKRRSTHJB-XQHGBHSASA-N
Compound name
6-[5-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.368 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.37528 246.7
[M+Na]+ 678.35722 250.0
[M+NH4]+ 673.40182 249.6
[M+K]+ 694.33116 246.9
[M-H]- 654.36072 242.9
[M+Na-2H]- 676.34267 267.0
[M]+ 655.36745 247.8
[M]- 655.36855 247.8
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.