CID 491591

Schembl13708007

Structural Information

Molecular Formula
C42H64N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)CC3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C42H64N6O10/c1-6-13-31(37(51)40(54)43-24-33(49)46-36(41(55)56)29-16-11-8-12-17-29)44-38(52)32(22-26(2)3)45-39(53)35(47-42(57)58-25-27(4)5)30-18-20-48(21-19-30)34(50)23-28-14-9-7-10-15-28/h8,11-12,16-17,26-28,30-32,35-36H,6-7,9-10,13-15,18-25H2,1-5H3,(H,43,54)(H,44,52)(H,45,53)(H,46,49)(H,47,57)(H,55,56)/t31?,32-,35-,36-/m0/s1
InChIKey
FRKAOAAXQQIHBQ-KPMNLTOXSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

812.4684 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.47568 278.9
[M+Na]+ 835.45762 276.4
[M-H]- 811.46112 281.6
[M+NH4]+ 830.50222 280.2
[M+K]+ 851.43156 268.9
[M+H-H2O]+ 795.46566 254.6
[M+HCOO]- 857.46660 280.7
[M+CH3COO]- 871.48225 311.3
[M+Na-2H]- 833.44307 312.3
[M]+ 812.46785 313.8
[M]- 812.46895 313.8
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.