CID 5482450

Nsc672221

Structural Information

Molecular Formula
C32H44N2O14
SMILES
C[C@@H]([C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)OCC=C
InChI
InChI=1S/C32H44N2O14/c1-9-15-41-30(39)34-25-27(46-21(5)37)26(45-20(4)36)23(17-42-19(3)35)47-29(25)44-18(2)24(28(38)48-32(6,7)8)33-31(40)43-16-22-13-11-10-12-14-22/h9-14,18,23-27,29H,1,15-17H2,2-8H3,(H,33,40)(H,34,39)/t18-,23+,24-,25+,26+,27+,29+/m0/s1
InChIKey
RDURSHAKAIHFIZ-IBMFXFCKSA-N
Compound name
tert-butyl (2S,3S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.27924 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.28652 245.1
[M+Na]+ 703.26846 259.1
[M-H]- 679.27196 262.1
[M+NH4]+ 698.31306 267.0
[M+K]+ 719.24240 252.7
[M+H-H2O]+ 663.27650 252.1
[M+HCOO]- 725.27744 255.1
[M+CH3COO]- 739.29309 278.7
[M+Na-2H]- 701.25391 237.0
[M]+ 680.27869 247.4
[M]- 680.27979 247.4
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.