CID 11285528

Schembl14264383

Structural Information

Molecular Formula
C38H60N6O7
SMILES
CC1(CC(=O)N(C(=O)C1)C[C@H](C(C)(C)C)NC(=O)N[C@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)NC(CC4CC4)C(=O)C(=O)NCC=C)C(C)(C)C)C
InChI
InChI=1S/C38H60N6O7/c1-10-16-39-33(49)30(47)25(17-22-14-15-22)40-32(48)29-24-13-11-12-23(24)20-44(29)34(50)31(37(5,6)7)42-35(51)41-26(36(2,3)4)21-43-27(45)18-38(8,9)19-28(43)46/h10,22-26,29,31H,1,11-21H2,2-9H3,(H,39,49)(H,40,48)(H2,41,42,51)/t23-,24-,25?,26+,29-,31+/m0/s1
InChIKey
JBAGYCSBYHYLTE-TWLWFPISSA-N
Compound name
(3S,3aS,6aR)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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

2
Patents

712.45233 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.45961 237.6
[M+Na]+ 735.44155 242.6
[M-H]- 711.44505 238.9
[M+NH4]+ 730.48615 240.3
[M+K]+ 751.41549 236.5
[M+H-H2O]+ 695.44959 215.7
[M+HCOO]- 757.45053 241.8
[M+CH3COO]- 771.46618 291.7
[M+Na-2H]- 733.42700 259.5
[M]+ 712.45178 259.8
[M]- 712.45288 259.8
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

No patent data available for this compound.