CID 491659

Schembl13708084

Structural Information

Molecular Formula
C39H53N5O9
SMILES
CC(C)(C)C#CCOC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C39H53N5O9/c1-39(2,3)19-10-20-53-38(52)44-31(26-11-6-4-7-12-26)35(48)42-29(22-25-17-18-25)34(47)41-28(21-24-15-16-24)33(46)36(49)40-23-30(45)43-32(37(50)51)27-13-8-5-9-14-27/h5,8-9,13-14,24-26,28-29,31-32H,4,6-7,11-12,15-18,20-23H2,1-3H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,52)(H,50,51)
InChIKey
HSQMYHOKSHRINL-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(4,4-dimethylpent-2-ynoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

735.38434 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.39162 251.8
[M+Na]+ 758.37356 255.4
[M-H]- 734.37706 250.7
[M+NH4]+ 753.41816 253.5
[M+K]+ 774.34750 248.0
[M+H-H2O]+ 718.38160 230.2
[M+HCOO]- 780.38254 254.7
[M+CH3COO]- 794.39819 283.6
[M+Na-2H]- 756.35901 278.6
[M]+ 735.38379 275.3
[M]- 735.38489 275.3
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