CID 491633

Schembl13707690

Structural Information

Molecular Formula
C42H57N5O10
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)C3=CC(=CC(=C3)C(C)(C)C)C(=O)O
InChI
InChI=1S/C42H57N5O10/c1-7-14-30(35(49)39(53)43-23-32(48)46-34(41(56)57)26-17-12-9-13-18-26)44-37(51)31(19-24(2)3)45-38(52)33(25-15-10-8-11-16-25)47-36(50)27-20-28(40(54)55)22-29(21-27)42(4,5)6/h9,12-13,17-18,20-22,24-25,30-31,33-34H,7-8,10-11,14-16,19,23H2,1-6H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,50)(H,54,55)(H,56,57)/t30?,31-,33-,34-/m0/s1
InChIKey
AGTFDZLWKWLEEB-VLQBMIHCSA-N
Compound name
3-tert-butyl-5-[[(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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

791.4105 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.41778 269.8
[M+Na]+ 814.39972 270.6
[M-H]- 790.40322 275.7
[M+NH4]+ 809.44432 273.2
[M+K]+ 830.37366 262.2
[M+H-H2O]+ 774.40776 246.5
[M+HCOO]- 836.40870 273.9
[M+CH3COO]- 850.42435 307.7
[M+Na-2H]- 812.38517 306.1
[M]+ 791.40995 309.4
[M]- 791.41105 309.4
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