CID 456037

Qc-asn-apns-pro-nh-tbu

Structural Information

Molecular Formula
C33H40N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
InChIKey
JVBMLUUKYDVROE-OBXRUURASA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

616.3009 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30818 237.7
[M+Na]+ 639.29012 231.7
[M-H]- 615.29362 242.0
[M+NH4]+ 634.33472 235.5
[M+K]+ 655.26406 231.9
[M+H-H2O]+ 599.29816 227.8
[M+HCOO]- 661.29910 246.6
[M+CH3COO]- 675.31475 271.7
[M+Na-2H]- 637.27557 233.3
[M]+ 616.30035 233.4
[M]- 616.30145 233.4
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.