CID 45271020

Chembl552991

Structural Information

Molecular Formula
C40H60N6O6
SMILES
CCCN(C(=O)CCC1=CC=CC=C1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN4C(=O)C5CCC(C5)C4=O)C(C)(C)C
InChI
InChI=1S/C40H60N6O6/c1-10-20-46(29(47)19-16-24-14-12-11-13-15-24)43-33(48)31-30-27(40(30,8)9)22-44(31)36(51)32(39(5,6)7)42-37(52)41-28(38(2,3)4)23-45-34(49)25-17-18-26(21-25)35(45)50/h11-15,25-28,30-32H,10,16-23H2,1-9H3,(H,43,48)(H2,41,42,52)/t25?,26?,27-,28+,30-,31-,32+/m0/s1
InChIKey
KJUGOKQWLMXKIJ-HVTMNKJMSA-N
Compound name
1-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

720.45746 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.46474 259.8
[M+Na]+ 743.44668 256.1
[M-H]- 719.45018 265.3
[M+NH4]+ 738.49128 257.9
[M+K]+ 759.42062 254.5
[M+H-H2O]+ 703.45472 257.7
[M+HCOO]- 765.45566 263.6
[M+CH3COO]- 779.47131 296.2
[M+Na-2H]- 741.43213 264.6
[M]+ 720.45691 264.9
[M]- 720.45801 264.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe