CID 511061

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

Structural Information

Molecular Formula
C32H48N4O6
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)C)NC(=O)OC(C)C
InChI
InChI=1S/C32H48N4O6/c1-8-13-24(26(37)29(39)33-20(4)21-14-10-9-11-15-21)34-28(38)25-23-17-12-16-22(23)18-36(25)30(40)27(32(5,6)7)35-31(41)42-19(2)3/h9-11,14-15,19-20,22-25,27H,8,12-13,16-18H2,1-7H3,(H,33,39)(H,34,38)(H,35,41)/t20-,22+,23+,24?,25-,27+/m0/s1
InChIKey
HEHQEUAXWHUFLC-HJCGQDCMSA-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]-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

2
References

0
Patents

584.35736 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.36464 242.6
[M+Na]+ 607.34658 236.5
[M-H]- 583.35008 246.4
[M+NH4]+ 602.39118 246.9
[M+K]+ 623.32052 237.9
[M+H-H2O]+ 567.35462 235.8
[M+HCOO]- 629.35556 251.3
[M+CH3COO]- 643.37121 266.6
[M+Na-2H]- 605.33203 231.5
[M]+ 584.35681 242.0
[M]- 584.35791 242.0
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.