CID 511062

Carbamic acid, [(1s)-1-[[(1s,3as,4s,6ar)-1-[[[1-[1,2-dioxo-2-[[(1s)-1-phenylethyl]amino]ethyl]butyl]amino]carbonyl]-4-fluorohexahydrocyclopenta[c]pyrrol-2(1h)-yl]carbonyl]-2,2-dimethylpropyl]-, 1-methylethyl ester

Structural Information

Molecular Formula
C32H47FN4O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@@H]3CC[C@@H]([C@@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)C)F
InChI
InChI=1S/C32H47FN4O6/c1-8-12-24(26(38)29(40)34-19(4)20-13-10-9-11-14-20)35-28(39)25-21-15-16-23(33)22(21)17-37(25)30(41)27(32(5,6)7)36-31(42)43-18(2)3/h9-11,13-14,18-19,21-25,27H,8,12,15-17H2,1-7H3,(H,34,40)(H,35,39)(H,36,42)/t19-,21+,22+,23-,24?,25-,27+/m0/s1
InChIKey
WRTRHLPGEXJKFV-PJNXOUIJSA-N
Compound name
propan-2-yl N-[(2S)-1-[(3S,3aR,6S,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.34796 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35524 245.1
[M+Na]+ 625.33718 239.9
[M-H]- 601.34068 247.9
[M+NH4]+ 620.38178 248.9
[M+K]+ 641.31112 241.0
[M+H-H2O]+ 585.34522 237.8
[M+HCOO]- 647.34616 252.8
[M+CH3COO]- 661.36181 270.5
[M+Na-2H]- 623.32263 232.9
[M]+ 602.34741 243.9
[M]- 602.34851 243.9
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.