CID 10908465

120173-57-1

Structural Information

Molecular Formula
C32H36N2O13
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H36N2O13/c1-16(35)33-27-29(46-19(4)38)28(45-18(3)37)26(15-42-17(2)36)47-31(27)43-14-25(30(39)40)34-32(41)44-13-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-29,31H,13-15H2,1-4H3,(H,33,35)(H,34,41)(H,39,40)/t25-,26+,27+,28-,29+,31-/m0/s1
InChIKey
ORICVOOXZDVFIP-VOZJJELXSA-N
Compound name
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

656.22174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.22902 242.8
[M+Na]+ 679.21096 250.5
[M-H]- 655.21446 250.6
[M+NH4]+ 674.25556 251.1
[M+K]+ 695.18490 245.2
[M+H-H2O]+ 639.21900 234.6
[M+HCOO]- 701.21994 252.6
[M+CH3COO]- 715.23559 275.5
[M+Na-2H]- 677.19641 271.0
[M]+ 656.22119 271.1
[M]- 656.22229 271.1
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

patents stripe