CID 491598

Schembl13708014

Structural Information

Molecular Formula
C41H55N5O9S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2SCC3=CC=CC=C3CS2)NC(=O)C(C4CCCCC4)NC(=O)OCC(C)C
InChI
InChI=1S/C41H55N5O9S2/c1-4-13-30(36(48)39(51)42-21-32(47)45-35(40(52)53)27-16-9-6-10-17-27)43-37(49)31(20-33-56-23-28-18-11-12-19-29(28)24-57-33)44-38(50)34(26-14-7-5-8-15-26)46-41(54)55-22-25(2)3/h6,9-12,16-19,25-26,30-31,33-35H,4-5,7-8,13-15,20-24H2,1-3H3,(H,42,51)(H,43,49)(H,44,50)(H,45,47)(H,46,54)(H,52,53)
InChIKey
YYJVDGMGHQCCSK-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,5-dihydro-2,4-benzodithiepin-3-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

825.3441 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.35138 268.9
[M+Na]+ 848.33332 266.3
[M-H]- 824.33682 270.1
[M+NH4]+ 843.37792 269.7
[M+K]+ 864.30726 251.6
[M+H-H2O]+ 808.34136 244.6
[M+HCOO]- 870.34230 270.5
[M+CH3COO]- 884.35795 300.3
[M+Na-2H]- 846.31877 298.2
[M]+ 825.34355 309.6
[M]- 825.34465 309.6
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