CID 470102

Chembl124434

Structural Information

Molecular Formula
C32H44N2O10
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)OC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H44N2O10/c1-19(2)23(31(39)41-5)33-29(37)27(43-17-21-13-9-7-10-14-21)25(35)26(36)28(44-18-22-15-11-8-12-16-22)30(38)34-24(20(3)4)32(40)42-6/h7-16,19-20,23-28,35-36H,17-18H2,1-6H3,(H,33,37)(H,34,38)/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKey
WAVMWAUXGCZCQW-BQXGFVACSA-N
Compound name
methyl (2S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

616.2996 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30688 245.0
[M+Na]+ 639.28882 239.6
[M-H]- 615.29232 236.4
[M+NH4]+ 634.33342 242.1
[M+K]+ 655.26276 242.2
[M+H-H2O]+ 599.29686 235.1
[M+HCOO]- 661.29780 215.5
[M+CH3COO]- 675.31345 266.1
[M+Na-2H]- 637.27427 232.5
[M]+ 616.29905 222.4
[M]- 616.30015 222.4
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