CID 511059

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-methylpropyl]-, 1-methylethyl ester

Structural Information

Molecular Formula
C31H46N4O6
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
InChI
InChI=1S/C31H46N4O6/c1-7-12-24(27(36)29(38)32-20(6)21-13-9-8-10-14-21)33-28(37)26-23-16-11-15-22(23)17-35(26)30(39)25(18(2)3)34-31(40)41-19(4)5/h8-10,13-14,18-20,22-26H,7,11-12,15-17H2,1-6H3,(H,32,38)(H,33,37)(H,34,40)/t20-,22+,23+,24?,25-,26-/m0/s1
InChIKey
QUWLLYOWZSKAPX-PPPQSDHCSA-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-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

570.34174 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.34902 241.0
[M+Na]+ 593.33096 234.7
[M-H]- 569.33446 244.8
[M+NH4]+ 588.37556 245.6
[M+K]+ 609.30490 236.2
[M+H-H2O]+ 553.33900 233.5
[M+HCOO]- 615.33994 250.6
[M+CH3COO]- 629.35559 265.1
[M+Na-2H]- 591.31641 227.4
[M]+ 570.34119 240.0
[M]- 570.34229 240.0
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.