CID 5278498

(2r)-2-[[(3s)-3-acetamido-4-oxo-butanoyl]amino]-4-[[(1s)-1-[[(1s)-1-[[(1s)-1-cyclohexyl-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentanedioic acid

Structural Information

Molecular Formula
C35H56N6O13S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C(C[C@H](C(=O)O)NC(=O)C[C@@H](C=O)NC(=O)C)C(=O)O
InChI
InChI=1S/C35H56N6O13S/c1-6-18(4)27(31(47)41-28(20-10-8-7-9-11-20)32(48)39-25(16-55)35(53)54)40-30(46)23(12-17(2)3)38-29(45)22(33(49)50)14-24(34(51)52)37-26(44)13-21(15-42)36-19(5)43/h15,17-18,20-25,27-28,55H,6-14,16H2,1-5H3,(H,36,43)(H,37,44)(H,38,45)(H,39,48)(H,40,46)(H,41,47)(H,49,50)(H,51,52)(H,53,54)/t18?,21-,22?,23-,24+,25-,27-,28-/m0/s1
InChIKey
ISGHDQVCCVPPFT-CSIRSRHKSA-N
Compound name
(2R)-2-[[(3S)-3-acetamido-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.3626 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.36988 264.9
[M+Na]+ 823.35182 260.5
[M-H]- 799.35532 271.4
[M+NH4]+ 818.39642 267.1
[M+K]+ 839.32576 255.6
[M+H-H2O]+ 783.35986 243.9
[M+HCOO]- 845.36080 267.8
[M+CH3COO]- 859.37645 306.6
[M+Na-2H]- 821.33727 304.6
[M]+ 800.36205 303.5
[M]- 800.36315 303.5
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.