CID 491571

Schembl13707989

Structural Information

Molecular Formula
C38H57N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@H](CC=C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C38H57N5O9/c1-8-16-27(32(45)35(48)39-22-29(44)42-31(26-20-14-11-15-21-26)36(49)52-38(5,6)7)40-33(46)28(17-9-2)41-34(47)30(25-18-12-10-13-19-25)43-37(50)51-23-24(3)4/h9,11,14-15,20-21,24-25,27-28,30-31H,2,8,10,12-13,16-19,22-23H2,1,3-7H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,43,50)/t27?,28-,30-,31-/m0/s1
InChIKey
LVIDPVUTZODFFL-OOWXYQDFSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]pent-4-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

727.41565 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.42293 244.4
[M+Na]+ 750.40487 263.8
[M-H]- 726.40837 264.7
[M+NH4]+ 745.44947 264.0
[M+K]+ 766.37881 258.1
[M+H-H2O]+ 710.41291 248.2
[M+HCOO]- 772.41385 233.9
[M+CH3COO]- 786.42950 296.6
[M+Na-2H]- 748.39032 293.9
[M]+ 727.41510 237.7
[M]- 727.41620 237.7
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

patents stripe