CID 491567

2-[[(1s)-1-cyclohexyl-2-[[(1s)-1-[1-[2-[[2-[[(1s)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butylcarbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid

Structural Information

Molecular Formula
C39H53N5O10
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](C2CCCCC2)NC(=O)C3C4CC(C3C(=O)O)C=C4
InChI
InChI=1S/C39H53N5O10/c1-4-11-26(33(46)37(50)40-20-28(45)43-32(39(53)54)23-14-9-6-10-15-23)41-34(47)27(18-21(2)3)42-36(49)31(22-12-7-5-8-13-22)44-35(48)29-24-16-17-25(19-24)30(29)38(51)52/h6,9-10,14-17,21-22,24-27,29-32H,4-5,7-8,11-13,18-20H2,1-3H3,(H,40,50)(H,41,47)(H,42,49)(H,43,45)(H,44,48)(H,51,52)(H,53,54)/t24?,25?,26?,27-,29?,30?,31-,32-/m0/s1
InChIKey
RLUHPLVDKFLCBM-AVSGWYEESA-N
Compound name
3-[[(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]-1-cyclohexyl-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3793 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.38658 263.7
[M+Na]+ 774.36852 263.1
[M-H]- 750.37202 269.5
[M+NH4]+ 769.41312 267.0
[M+K]+ 790.34246 265.7
[M+H-H2O]+ 734.37656 241.7
[M+HCOO]- 796.37750 267.7
[M+CH3COO]- 810.39315 299.2
[M+Na-2H]- 772.35397 292.2
[M]+ 751.37875 299.9
[M]- 751.37985 299.9
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.