CID 5480963

(1r,2r,3r,4s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid 2-tert-butylamide 3-{[(2s,4r)-2-hydroxy-4-((1s,2r)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-amide}

Structural Information

Molecular Formula
C34H43N3O5
SMILES
CC(C)(C)NC(=O)[C@@H]1[C@H]2C[C@@H]([C@H]1C(=O)NC[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)C=C2
InChI
InChI=1S/C34H43N3O5/c1-34(2,3)37-33(42)29-23-14-13-22(16-23)28(29)32(41)35-19-25(38)17-24(15-20-9-5-4-6-10-20)31(40)36-30-26-12-8-7-11-21(26)18-27(30)39/h4-14,22-25,27-30,38-39H,15-19H2,1-3H3,(H,35,41)(H,36,40)(H,37,42)/t22-,23+,24+,25-,27+,28+,29+,30-/m0/s1
InChIKey
XGRLZZWSEMFGBM-VHJVOXDESA-N
Compound name
(1R,2R,3R,4S)-2-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-N-tert-butylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.32025 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.32753 236.3
[M+Na]+ 596.30947 232.4
[M-H]- 572.31297 242.5
[M+NH4]+ 591.35407 244.5
[M+K]+ 612.28341 230.1
[M+H-H2O]+ 556.31751 231.1
[M+HCOO]- 618.31845 247.1
[M+CH3COO]- 632.33410 260.4
[M+Na-2H]- 594.29492 229.5
[M]+ 573.31970 234.7
[M]- 573.32080 234.7
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.