CID 511060

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

Structural Information

Molecular Formula
C31H45FN4O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@@H]3CCC([C@@H]3CN2C(=O)[C@H](C(C)C)NC(=O)OC(C)C)F
InChI
InChI=1S/C31H45FN4O6/c1-7-11-24(27(37)29(39)33-19(6)20-12-9-8-10-13-20)34-28(38)26-21-14-15-23(32)22(21)16-36(26)30(40)25(17(2)3)35-31(41)42-18(4)5/h8-10,12-13,17-19,21-26H,7,11,14-16H2,1-6H3,(H,33,39)(H,34,38)(H,35,41)/t19-,21+,22+,23?,24?,25-,26-/m0/s1
InChIKey
JRKSFILQPNGPCC-QUCYSQCZSA-N
Compound name
propan-2-yl N-[(2S)-1-[(3S,3aR,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-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.33234 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33962 243.4
[M+Na]+ 611.32156 238.0
[M-H]- 587.32506 246.2
[M+NH4]+ 606.36616 247.5
[M+K]+ 627.29550 239.1
[M+H-H2O]+ 571.32960 235.4
[M+HCOO]- 633.33054 252.0
[M+CH3COO]- 647.34619 268.9
[M+Na-2H]- 609.30701 228.7
[M]+ 588.33179 241.8
[M]- 588.33289 241.8
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.