CID 465901

Cd4 83-89 derivative

Structural Information

Molecular Formula
C44H63N7O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C44H63N7O14S/c1-6-24(4)37(51-39(59)31(48-41(61)35(45)25(5)52)20-26-12-14-28(53)15-13-26)43(63)49-32(22-66-21-27-10-8-7-9-11-27)40(60)46-29(16-18-33(54)55)38(58)50-36(23(2)3)42(62)47-30(44(64)65)17-19-34(56)57/h7-15,23-25,29-32,35-37,52-53H,6,16-22,45H2,1-5H3,(H,46,60)(H,47,62)(H,48,61)(H,49,63)(H,50,58)(H,51,59)(H,54,55)(H,56,57)(H,64,65)/t24-,25+,29-,30-,31-,32-,35-,36-,37-/m0/s1
InChIKey
MNQDUIXNLBYZMR-XNRXRHRKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-benzylsulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

945.41534 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.42262 301.4
[M+Na]+ 968.40456 298.2
[M-H]- 944.40806 310.4
[M+NH4]+ 963.44916 304.5
[M+K]+ 984.37850 292.9
[M+H-H2O]+ 928.41260 277.7
[M+HCOO]- 990.41354 304.1
[M+CH3COO]- 1004.4292 305.9
[M+Na-2H]- 966.39001 342.4
[M]+ 945.41479 345.0
[M]- 945.41589 345.0
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.