CID 507052

(4r)-4-[n-(1-{n-[1-(n-{1-[n-((1r)-1-carboxy-2-sulfanylethyl)carbamoyl](1s)-2-cyclohexylethyl}carbamoyl)(1s)-2-methylbutyl]carbamoyl}(1s)-3-methylbutyl)carbamoyl]-4-(3-carboxypropanoylamino)butanoic acid

Structural Information

Molecular Formula
C33H55N5O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C33H55N5O11S/c1-5-19(4)28(32(47)36-23(16-20-9-7-6-8-10-20)30(45)37-24(17-50)33(48)49)38-31(46)22(15-18(2)3)35-29(44)21(11-13-26(40)41)34-25(39)12-14-27(42)43/h18-24,28,50H,5-17H2,1-4H3,(H,34,39)(H,35,44)(H,36,47)(H,37,45)(H,38,46)(H,40,41)(H,42,43)(H,48,49)/t19-,21+,22-,23-,24-,28-/m0/s1
InChIKey
ILHRVTVXNAQTQO-KUOHLNQPSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

729.3619 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.36918 254.2
[M+Na]+ 752.35112 252.3
[M-H]- 728.35462 258.7
[M+NH4]+ 747.39572 256.7
[M+K]+ 768.32506 246.6
[M+H-H2O]+ 712.35916 234.3
[M+HCOO]- 774.36010 257.7
[M+CH3COO]- 788.37575 292.2
[M+Na-2H]- 750.33657 291.1
[M]+ 729.36135 291.4
[M]- 729.36245 291.4
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.