CID 507068

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-2-[[(1s)-1-carboxybutyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H66N6O14
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H66N6O14/c1-6-11-27(40(59)60)43-37(56)29(21-24-12-9-8-10-13-24)45-39(58)34(23(5)7-2)46-38(57)28(20-22(3)4)44-36(55)26(15-18-32(50)51)42-35(54)25(14-17-31(48)49)41-30(47)16-19-33(52)53/h22-29,34H,6-21H2,1-5H3,(H,41,47)(H,42,54)(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t23-,25-,26+,27-,28-,29-,34-/m0/s1
InChIKey
PCINABKJAVPYPX-IWSRQXJMSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.4637 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.47098 276.3
[M+Na]+ 877.45292 269.3
[M-H]- 853.45642 281.9
[M+NH4]+ 872.49752 277.0
[M+K]+ 893.42686 265.4
[M+H-H2O]+ 837.46096 253.5
[M+HCOO]- 899.46190 277.4
[M+CH3COO]- 913.47755 316.5
[M+Na-2H]- 875.43837 315.5
[M]+ 854.46315 306.9
[M]- 854.46425 306.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.