CID 464698

Dg-35-viii

Structural Information

Molecular Formula
C32H44N6O6
SMILES
CC(C)N(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2C=CC3=CC=CC=C3N2)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44N6O6/c1-20(2)38(37-31(43)44-32(3,4)5)19-27(39)25(17-21-11-7-6-8-12-21)35-30(42)26(18-28(33)40)36-29(41)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,24-27,34,39H,17-19H2,1-5H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t24?,25-,26?,27-/m0/s1
InChIKey
LNDMTHKZYQCLEI-QGCKTULWSA-N
Compound name
tert-butyl N-[[(2S,3S)-3-[[4-amino-2-(1,2-dihydroquinoline-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

608.3322 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.33948 239.5
[M+Na]+ 631.32142 232.4
[M-H]- 607.32492 241.0
[M+NH4]+ 626.36602 237.2
[M+K]+ 647.29536 234.6
[M+H-H2O]+ 591.32946 229.5
[M+HCOO]- 653.33040 249.4
[M+CH3COO]- 667.34605 275.4
[M+Na-2H]- 629.30687 235.5
[M]+ 608.33165 236.4
[M]- 608.33275 236.4
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

patents stripe