CID 164575500

8h9

Structural Information

Molecular Formula
C33H58N6O6S
SMILES
CCCCCCNC(=O)[C@@]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)(O)S
InChI
InChI=1S/C33H58N6O6S/c1-10-11-12-13-15-35-28(43)33(45,46)21(17-19-14-16-34-25(19)40)36-26(41)23-22-20(32(22,8)9)18-39(23)27(42)24(30(2,3)4)37-29(44)38-31(5,6)7/h19-24,45-46H,10-18H2,1-9H3,(H,34,40)(H,35,43)(H,36,41)(H2,37,38,44)/t19-,20-,21-,22-,23-,24+,33-/m0/s1
InChIKey
LWFVRPSIPXCGHH-IHBVPAAKSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.4139 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.42118 239.2
[M+Na]+ 689.40312 234.8
[M-H]- 665.40662 238.9
[M+NH4]+ 684.44772 247.6
[M+K]+ 705.37706 232.5
[M+H-H2O]+ 649.41116 238.9
[M+HCOO]- 711.41210 240.8
[M+CH3COO]- 725.42775 276.9
[M+Na-2H]- 687.38857 244.2
[M]+ 666.41335 247.1
[M]- 666.41445 247.1
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

No patent data available for this compound.