CID 3035055

Ici 154129

Structural Information

Molecular Formula
C34H46N4O6S
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)SCCNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N(CC=C)CC=C
InChI
InChI=1S/C34H46N4O6S/c1-5-17-38(18-6-2)29(21-26-12-14-27(39)15-13-26)32(41)36-23-31(40)35-16-19-45-30(22-25-10-8-7-9-11-25)33(42)37-28(34(43)44)20-24(3)4/h5-15,24,28-30,39H,1-2,16-23H2,3-4H3,(H,35,40)(H,36,41)(H,37,42)(H,43,44)/t28-,29-,30-/m0/s1
InChIKey
CZRZYRKTYLLLRL-DTXPUJKBSA-N
Compound name
(2S)-2-[[(2S)-2-[2-[[2-[[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]ethylsulfanyl]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

82
References

35
Patents

638.3138 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.32108 257.2
[M+Na]+ 661.30302 249.3
[M-H]- 637.30652 258.0
[M+NH4]+ 656.34762 251.8
[M+K]+ 677.27696 246.9
[M+H-H2O]+ 621.31106 246.0
[M+HCOO]- 683.31200 236.4
[M+CH3COO]- 697.32765 277.0
[M+Na-2H]- 659.28847 246.9
[M]+ 638.31325 259.2
[M]- 638.31435 259.2
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

patents stripe