CID 507056

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

Structural Information

Molecular Formula
C39H59N5O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)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/C39H59N5O11/c1-5-24(4)34(44-37(52)28(20-23(2)3)41-35(50)27(16-18-32(46)47)40-31(45)17-19-33(48)49)38(53)42-29(21-25-12-8-6-9-13-25)36(51)43-30(39(54)55)22-26-14-10-7-11-15-26/h7,10-11,14-15,23-25,27-30,34H,5-6,8-9,12-13,16-22H2,1-4H3,(H,40,45)(H,41,50)(H,42,53)(H,43,51)(H,44,52)(H,46,47)(H,48,49)(H,54,55)/t24-,27+,28-,29-,30-,34-/m0/s1
InChIKey
QXJCDAUAPFRDJJ-DYXGMORPSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

773.4211 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.42838 267.9
[M+Na]+ 796.41032 265.3
[M-H]- 772.41382 272.8
[M+NH4]+ 791.45492 270.0
[M+K]+ 812.38426 259.5
[M+H-H2O]+ 756.41836 245.0
[M+HCOO]- 818.41930 270.7
[M+CH3COO]- 832.43495 302.2
[M+Na-2H]- 794.39577 304.3
[M]+ 773.42055 304.1
[M]- 773.42165 304.1
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.