CID 45270183

Chembl540970

Structural Information

Molecular Formula
C41H63N7O6
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N(CC2CC2)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN5C(=O)CC(CC5=O)(C)C)C(C)(C)C
InChI
InChI=1S/C41H63N7O6/c1-24(26-15-13-12-14-16-26)42-37(54)48(21-25-17-18-25)45-34(51)32-31-27(41(31,10)11)22-47(32)35(52)33(39(5,6)7)44-36(53)43-28(38(2,3)4)23-46-29(49)19-40(8,9)20-30(46)50/h12-16,24-25,27-28,31-33H,17-23H2,1-11H3,(H,42,54)(H,45,51)(H2,43,44,53)/t24-,27+,28-,31+,32+,33-/m1/s1
InChIKey
SZCDBRUMFQZVAG-IOSQBYOPSA-N
Compound name
1-(cyclopropylmethyl)-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.484 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.49128 240.0
[M+Na]+ 772.47322 248.6
[M-H]- 748.47672 242.3
[M+NH4]+ 767.51782 243.8
[M+K]+ 788.44716 236.9
[M+H-H2O]+ 732.48126 218.6
[M+HCOO]- 794.48220 245.3
[M+CH3COO]- 808.49785 296.5
[M+Na-2H]- 770.45867 266.1
[M]+ 749.48345 266.1
[M]- 749.48455 266.1
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.