CID 11342893

Schembl8278557

Structural Information

Molecular Formula
C34H57N5O7S
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)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C34H57N5O7S/c1-32(2,3)27(37-31(44)38-34(16-8-7-9-17-34)20-47(45,46)33(4,5)6)30(43)39-19-22-14-11-15-23(22)25(39)29(42)36-24(26(40)28(35)41)18-21-12-10-13-21/h21-25,27H,7-20H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23-,24?,25-,27+/m0/s1
InChIKey
KODNMWUYSRTSKX-FKYWCGQKSA-N
Compound name
(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]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

4
Patents

679.3979 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.40518 260.5
[M+Na]+ 702.38712 246.3
[M-H]- 678.39062 262.4
[M+NH4]+ 697.43172 254.9
[M+K]+ 718.36106 252.9
[M+H-H2O]+ 662.39516 249.6
[M+HCOO]- 724.39610 256.2
[M+CH3COO]- 738.41175 279.5
[M+Na-2H]- 700.37257 264.3
[M]+ 679.39735 262.8
[M]- 679.39845 262.8
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

patents stripe