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

literature stripe

Patent stripe

patents stripe