CID 491582

Schembl13707999

Structural Information

Molecular Formula
C37H46Cl2N6O10
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](C2CCNCC2)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl
InChI
InChI=1S/C37H46Cl2N6O10/c1-4-8-26(31(47)35(51)41-18-28(46)44-30(37(54)55)20-9-6-5-7-10-20)42-33(49)27(15-19(2)3)43-34(50)29(21-11-13-40-14-12-21)45-32(48)22-16-24(38)25(39)17-23(22)36(52)53/h5-7,9-10,16-17,19,21,26-27,29-30,40H,4,8,11-15,18H2,1-3H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,48)(H,52,53)(H,54,55)/t26?,27-,29-,30-/m0/s1
InChIKey
RUYOVBFGMIFMBS-AGDVDVTHSA-N
Compound name
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxo-1-piperidin-4-ylethyl]carbamoyl]-4,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

804.26526 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.27254 241.5
[M+Na]+ 827.25448 241.8
[M-H]- 803.25798 245.3
[M+NH4]+ 822.29908 244.4
[M+K]+ 843.22842 234.4
[M+H-H2O]+ 787.26252 219.8
[M+HCOO]- 849.26346 245.6
[M+CH3COO]- 863.27911 302.4
[M+Na-2H]- 825.23993 277.2
[M]+ 804.26471 278.4
[M]- 804.26581 278.4
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