CID 489377

Chembl415896

Structural Information

Molecular Formula
C37H60N6O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC(C)C)CC(CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C37H60N6O4/c1-8-24(4)33(36(47)38-20-32-39-29-15-11-12-16-30(29)40-32)41-34(45)27(17-23(2)3)18-28(44)22-43-21-26-14-10-9-13-25(26)19-31(43)35(46)42-37(5,6)7/h11-12,15-16,23-28,31,33,44H,8-10,13-14,17-22H2,1-7H3,(H,38,47)(H,39,40)(H,41,45)(H,42,46)/t24-,25-,26+,27+,28?,31-,33-/m0/s1
InChIKey
XSSRRJFIYUJCHQ-QVBUFPIVSA-N
Compound name
(3S,4aS,8aS)-2-[(4R)-4-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.4676 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.47488 255.5
[M+Na]+ 675.45682 247.3
[M-H]- 651.46032 253.8
[M+NH4]+ 670.50142 252.3
[M+K]+ 691.43076 245.4
[M+H-H2O]+ 635.46486 246.5
[M+HCOO]- 697.46580 254.7
[M+CH3COO]- 711.48145 279.4
[M+Na-2H]- 673.44227 246.6
[M]+ 652.46705 250.6
[M]- 652.46815 250.6
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.