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
2
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 248.5
[M+Na]+ 678.35722 249.8
[M-H]- 654.36072 250.4
[M+NH4]+ 673.40182 250.9
[M+K]+ 694.33116 243.7
[M+H-H2O]+ 638.36526 231.8
[M+HCOO]- 700.36620 252.3
[M+CH3COO]- 714.38185 280.5
[M+Na-2H]- 676.34267 281.3
[M]+ 655.36745 274.7
[M]- 655.36855 274.7
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

No patent data available for this compound.