CID 11827646

187223-15-0

Structural Information

Molecular Formula
C28H33N3O8
SMILES
CC(C)(C)OC(=O)NCCNC(=O)O[C@@H]1C[C@H](N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C28H33N3O8/c1-28(2,3)39-26(35)30-13-12-29-25(34)38-17-14-23(24(32)33)31(15-17)27(36)37-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22-23H,12-16H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)/t17-,23+/m1/s1
InChIKey
PFVAFJSUWCTINJ-HXOBKFHXSA-N
Compound name
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

539.22675 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.23403 224.9
[M+Na]+ 562.21597 224.9
[M-H]- 538.21947 230.0
[M+NH4]+ 557.26057 232.1
[M+K]+ 578.18991 224.5
[M+H-H2O]+ 522.22401 217.8
[M+HCOO]- 584.22495 238.1
[M+CH3COO]- 598.24060 248.7
[M+Na-2H]- 560.20142 222.2
[M]+ 539.22620 229.0
[M]- 539.22730 229.0
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