CID 464209

Indol-co-asn-apns-pro-nh-t-bu

Structural Information

Molecular Formula
C32H40N6O6
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=CC4=CC=CC=C4N3)O
InChI
InChI=1S/C32H40N6O6/c1-32(2,3)37-30(43)25-14-9-15-38(25)31(44)27(40)22(16-19-10-5-4-6-11-19)35-29(42)24(18-26(33)39)36-28(41)23-17-20-12-7-8-13-21(20)34-23/h4-8,10-13,17,22,24-25,27,34,40H,9,14-16,18H2,1-3H3,(H2,33,39)(H,35,42)(H,36,41)(H,37,43)/t22-,24-,25-,27-/m0/s1
InChIKey
DRSOKYTXMAUDCE-IXPOFIJOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(1H-indole-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

604.3009 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30818 235.3
[M+Na]+ 627.29012 229.7
[M-H]- 603.29362 239.8
[M+NH4]+ 622.33472 235.0
[M+K]+ 643.26406 229.9
[M+H-H2O]+ 587.29816 226.8
[M+HCOO]- 649.29910 245.4
[M+CH3COO]- 663.31475 266.2
[M+Na-2H]- 625.27557 229.5
[M]+ 604.30035 231.2
[M]- 604.30145 231.2
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.