CID 454314

Cd4 84-89 deriv.

Structural Information

Molecular Formula
C40H56N6O12S
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)N
InChI
InChI=1S/C40H56N6O12S/c1-5-23(4)34(46-35(52)27(41)19-24-11-13-26(47)14-12-24)39(56)44-30(21-59-20-25-9-7-6-8-10-25)37(54)42-28(15-17-31(48)49)36(53)45-33(22(2)3)38(55)43-29(40(57)58)16-18-32(50)51/h6-14,22-23,27-30,33-34,47H,5,15-21,41H2,1-4H3,(H,42,54)(H,43,55)(H,44,56)(H,45,53)(H,46,52)(H,48,49)(H,50,51)(H,57,58)/t23-,27-,28-,29-,30-,33-,34-/m0/s1
InChIKey
YICGXDDRWDCOQK-USLKPVCOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-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

844.3677 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.37498 282.4
[M+Na]+ 867.35692 282.0
[M-H]- 843.36042 289.8
[M+NH4]+ 862.40152 286.2
[M+K]+ 883.33086 275.6
[M+H-H2O]+ 827.36496 260.2
[M+HCOO]- 889.36590 286.4
[M+CH3COO]- 903.38155 313.0
[M+Na-2H]- 865.34237 320.9
[M]+ 844.36715 327.6
[M]- 844.36825 327.6
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.