CID 11455184

Schembl7856925

Structural Information

Molecular Formula
C27H44N4O6
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC3CCC3)C(=O)C(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H44N4O6/c1-26(2,3)21(30-25(36)37-27(4,5)6)24(35)31-14-16-11-8-12-17(16)19(31)23(34)29-18(20(32)22(28)33)13-15-9-7-10-15/h15-19,21H,7-14H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17-,18?,19-,21+/m0/s1
InChIKey
CGRMODLDQSBMGY-TVMPFCRMSA-N
Compound name
tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-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

0
References

33
Patents

520.3261 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.33338 235.8
[M+Na]+ 543.31532 227.6
[M-H]- 519.31882 238.4
[M+NH4]+ 538.35992 235.7
[M+K]+ 559.28926 233.0
[M+H-H2O]+ 503.32336 223.4
[M+HCOO]- 565.32430 241.6
[M+CH3COO]- 579.33995 254.2
[M+Na-2H]- 541.30077 225.1
[M]+ 520.32555 240.1
[M]- 520.32665 240.1
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