CID 11170039

Schembl14264382

Structural Information

Molecular Formula
C38H62N6O7
SMILES
CCCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3C(=O)CC(CC3=O)(C)C)C(C)(C)C
InChI
InChI=1S/C38H62N6O7/c1-11-13-17-25(30(47)33(49)39-18-12-2)40-32(48)29-24-16-14-15-23(24)21-44(29)34(50)31(37(6,7)8)42-35(51)41-26(36(3,4)5)22-43-27(45)19-38(9,10)20-28(43)46/h12,23-26,29,31H,2,11,13-22H2,1,3-10H3,(H,39,49)(H,40,48)(H2,41,42,51)/t23-,24-,25?,26+,29-,31+/m0/s1
InChIKey
UYRYSBAVVJVIQT-TWLWFPISSA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

714.468 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.47528 250.4
[M+Na]+ 737.45722 252.7
[M-H]- 713.46072 251.0
[M+NH4]+ 732.50182 271.4
[M+K]+ 753.43116 247.4
[M+H-H2O]+ 697.46526 230.3
[M+HCOO]- 759.46620 257.7
[M+CH3COO]- 773.48185 294.6
[M+Na-2H]- 735.44267 271.2
[M]+ 714.46745 273.1
[M]- 714.46855 273.1
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