CID 491611

4,5-dichloro-2-[[(1s)-1-cyclopentyl-2-[[(1s)-1-[[(1r)-1-[2-[[2-[[(1s)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C37H45Cl2N5O10
SMILES
CCC[C@H](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](C2CCCC2)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl
InChI
InChI=1S/C37H45Cl2N5O10/c1-4-10-26(31(46)35(50)40-18-28(45)43-30(37(53)54)21-11-6-5-7-12-21)41-33(48)27(15-19(2)3)42-34(49)29(20-13-8-9-14-20)44-32(47)22-16-24(38)25(39)17-23(22)36(51)52/h5-7,11-12,16-17,19-20,26-27,29-30H,4,8-10,13-15,18H2,1-3H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,47)(H,51,52)(H,53,54)/t26-,27+,29+,30+/m1/s1
InChIKey
UECCCGPIXGEKKX-QMGVEFKFSA-N
Compound name
2-[[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.25433 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.26161 241.6
[M+Na]+ 812.24355 243.4
[M-H]- 788.24705 248.6
[M+NH4]+ 807.28815 246.0
[M+K]+ 828.21749 239.6
[M+H-H2O]+ 772.25159 220.8
[M+HCOO]- 834.25253 247.2
[M+CH3COO]- 848.26818 300.1
[M+Na-2H]- 810.22900 276.8
[M]+ 789.25378 280.9
[M]- 789.25488 280.9
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.