CID 491594

Schembl13708010

Structural Information

Molecular Formula
C41H65N7O12S
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)[C@H](CC(C)C)NS(=O)(=O)C)NC(=O)OCC(C)C
InChI
InChI=1S/C41H65N7O12S/c1-9-13-29(35(50)38(53)42-22-32(49)45-34(40(55)56)27-14-11-10-12-15-27)43-36(51)30(20-24(2)3)44-37(52)33(46-41(57)60-23-26(6)7)28-16-18-48(19-17-28)39(54)31(21-25(4)5)47-61(8,58)59/h10-12,14-15,24-26,28-31,33-34,47H,9,13,16-23H2,1-8H3,(H,42,53)(H,43,51)(H,44,52)(H,45,49)(H,46,57)(H,55,56)/t29?,30-,31-,33-,34-/m0/s1
InChIKey
RNSNBPOFIUGXGJ-XWUGBNAPSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[1-[(2S)-2-(methanesulfonamido)-4-methylpentanoyl]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

3
Patents

879.44116 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.44844 277.4
[M+Na]+ 902.43038 275.7
[M-H]- 878.43388 283.1
[M+NH4]+ 897.47498 280.0
[M+K]+ 918.40432 266.5
[M+H-H2O]+ 862.43842 254.9
[M+HCOO]- 924.43936 280.4
[M+CH3COO]- 938.45501 321.3
[M+Na-2H]- 900.41583 314.4
[M]+ 879.44061 318.4
[M]- 879.44171 318.4
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