CID 49776781

Schembl12474188

Structural Information

Molecular Formula
C41H52ClN7O6
SMILES
CCC[C@@H](C(=O)C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]3C[C@]4(CC(=NO4)C5=CC(=CC=C5)Cl)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC6CCCCC6
InChI
InChI=1S/C41H52ClN7O6/c1-5-12-30(35(51)38(53)43-23-33-44-28-17-9-10-18-29(28)45-33)46-37(52)32-22-41(21-31(48-55-41)26-15-11-16-27(42)20-26)24-49(32)39(54)36(40(2,3)4)47-34(50)19-25-13-7-6-8-14-25/h9-11,15-18,20,25,30,32,36H,5-8,12-14,19,21-24H2,1-4H3,(H,43,53)(H,44,45)(H,46,52)(H,47,50)/t30-,32-,36+,41+/m0/s1
InChIKey
LWAYSUDUYGRTPA-FQZYGQFVSA-N
Compound name
(5S,8S)-N-[(3S)-1-(1H-benzimidazol-2-ylmethylamino)-1,2-dioxohexan-3-yl]-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

773.36676 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.37404 239.4
[M+Na]+ 796.35598 245.3
[M-H]- 772.35948 239.5
[M+NH4]+ 791.40058 242.6
[M+K]+ 812.32992 242.4
[M+H-H2O]+ 756.36402 256.9
[M+HCOO]- 818.36496 243.9
[M+CH3COO]- 832.38061 290.4
[M+Na-2H]- 794.34143 251.0
[M]+ 773.36621 269.2
[M]- 773.36731 269.2
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