CID 491663

Schembl13708089

Structural Information

Molecular Formula
C41H58N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C41H58N6O8/c1-7-17-31(36(49)38(51)42-25-33(48)44-34(39(52)46(4)5)29-20-13-9-14-21-29)43-37(50)32(24-28-18-11-8-12-19-28)47(6)40(53)35(30-22-15-10-16-23-30)45-41(54)55-26-27(2)3/h8-9,11-14,18-21,27,30-32,34-35H,7,10,15-17,22-26H2,1-6H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54)/t31?,32-,34?,35-/m0/s1
InChIKey
OIUAMHLCUQFVTA-XWIDSIOUSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

762.43164 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.43892 278.4
[M+Na]+ 785.42086 279.1
[M-H]- 761.42436 284.3
[M+NH4]+ 780.46546 276.2
[M+K]+ 801.39480 270.8
[M+H-H2O]+ 745.42890 255.1
[M+HCOO]- 807.42984 242.1
[M+CH3COO]- 821.44549 309.5
[M+Na-2H]- 783.40631 315.2
[M]+ 762.43109 323.7
[M]- 762.43219 323.7
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