CID 11377521

Schembl8278558

Structural Information

Molecular Formula
C36H57N5O7S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C36H57N5O7S/c1-9-11-18-26(28(42)31(44)37-21-10-2)38-30(43)27-25-17-15-16-24(25)22-41(27)32(45)29(34(3,4)5)39-33(46)40-36(19-13-12-14-20-36)23-49(47,48)35(6,7)8/h1,10,24-27,29H,2,11-23H2,3-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25-,26?,27-,29+/m0/s1
InChIKey
PQQNQSMVEXYRIW-JSEWZPBASA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-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

16
Patents

703.3979 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.40518 272.5
[M+Na]+ 726.38712 267.1
[M-H]- 702.39062 271.8
[M+NH4]+ 721.43172 274.8
[M+K]+ 742.36106 265.3
[M+H-H2O]+ 686.39516 263.0
[M+HCOO]- 748.39610 267.4
[M+CH3COO]- 762.41175 280.5
[M+Na-2H]- 724.37257 271.9
[M]+ 703.39735 264.8
[M]- 703.39845 264.8
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