CID 491645

Schembl13708069

Structural Information

Molecular Formula
C37H53N5O9
SMILES
CC(C)COC(=O)NC(C1CC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C37H53N5O9/c1-21(2)20-50-36(49)42-29(25-15-16-25)33(46)40-27(18-23-13-14-23)32(45)39-26(17-22-11-12-22)31(44)34(47)38-19-28(43)41-30(24-9-7-6-8-10-24)35(48)51-37(3,4)5/h6-10,21-23,25-27,29-30H,11-20H2,1-5H3,(H,38,47)(H,39,45)(H,40,46)(H,41,43)(H,42,49)
InChIKey
YYCJSMAHICGBDR-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[4-cyclopropyl-3-[[3-cyclopropyl-2-[[2-cyclopropyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

711.38434 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39162 257.7
[M+Na]+ 734.37356 272.6
[M-H]- 710.37706 267.5
[M+NH4]+ 729.41816 270.9
[M+K]+ 750.34750 267.7
[M+H-H2O]+ 694.38160 261.9
[M+HCOO]- 756.38254 253.9
[M+CH3COO]- 770.39819 279.1
[M+Na-2H]- 732.35901 264.0
[M]+ 711.38379 267.3
[M]- 711.38489 267.3
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