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]+ 605.308176 235.3
[M+Na]+ 627.290118 229.7
[M-H]- 603.293624 239.8
[M+NH4]+ 622.334723 235.0
[M+K]+ 643.264058 229.9
[M+H-H2O]+ 587.298160 226.8
[M+HCOO]- 649.299101 245.4
[M+CH3COO]- 663.314751 266.2
[M+Na-2H]- 625.275566 229.5
[M]+ 604.30035142 231.2
[M]- 604.30144858 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.