CID 45271877

Chembl557968

Structural Information

Molecular Formula
C40H63N7O6
SMILES
CCCN(C(=O)N[C@H](C)C1=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)CC(CC4=O)(C)C)C(C)(C)C
InChI
InChI=1S/C40H63N7O6/c1-13-19-47(36(53)41-24(2)25-17-15-14-16-18-25)44-33(50)31-30-26(40(30,11)12)22-46(31)34(51)32(38(6,7)8)43-35(52)42-27(37(3,4)5)23-45-28(48)20-39(9,10)21-29(45)49/h14-18,24,26-27,30-32H,13,19-23H2,1-12H3,(H,41,53)(H,44,50)(H2,42,43,52)/t24-,26+,27-,30+,31+,32-/m1/s1
InChIKey
HAGFQPOBGCBAPU-HWFIVCMESA-N
Compound name
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]-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.484 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.49128 242.7
[M+Na]+ 760.47322 249.8
[M-H]- 736.47672 244.7
[M+NH4]+ 755.51782 246.3
[M+K]+ 776.44716 237.5
[M+H-H2O]+ 720.48126 221.1
[M+HCOO]- 782.48220 247.7
[M+CH3COO]- 796.49785 301.8
[M+Na-2H]- 758.45867 270.7
[M]+ 737.48345 272.5
[M]- 737.48455 272.5
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

No patent data available for this compound.