CID 3008171

L-cysteine, n-[(phenylmethoxy)carbonyl]-l-tryptophyl-s-(phenylmethyl)-

Structural Information

Molecular Formula
C29H29N3O5S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CSCC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C29H29N3O5S/c33-27(31-26(28(34)35)19-38-18-21-11-5-2-6-12-21)25(15-22-16-30-24-14-8-7-13-23(22)24)32-29(36)37-17-20-9-3-1-4-10-20/h1-14,16,25-26,30H,15,17-19H2,(H,31,33)(H,32,36)(H,34,35)/t25-,26-/m0/s1
InChIKey
SQQKSKNZVZCELS-UIOOFZCWSA-N
Compound name
(2R)-3-benzylsulfanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.1828 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.19008 223.2
[M+Na]+ 554.17202 223.0
[M-H]- 530.17552 228.5
[M+NH4]+ 549.21662 226.9
[M+K]+ 570.14596 217.9
[M+H-H2O]+ 514.18006 213.5
[M+HCOO]- 576.18100 235.0
[M+CH3COO]- 590.19665 242.9
[M+Na-2H]- 552.15747 221.9
[M]+ 531.18225 225.7
[M]- 531.18335 225.7
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.