CID 72710271

L-4-hydroxyphenylglycine-l-arginyl-d-4-hydroxyphenylglycine-l-seryl-l 4-hydroxyphenylglycine

Structural Information

Molecular Formula
C33H40N8O10
SMILES
C1=CC(=CC=C1[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C3=CC=C(C=C3)O)C(=O)O)N)O
InChI
InChI=1S/C33H40N8O10/c34-25(17-3-9-20(43)10-4-17)30(48)38-23(2-1-15-37-33(35)36)28(46)40-26(18-5-11-21(44)12-6-18)31(49)39-24(16-42)29(47)41-27(32(50)51)19-7-13-22(45)14-8-19/h3-14,23-27,42-45H,1-2,15-16,34H2,(H,38,48)(H,39,49)(H,40,46)(H,41,47)(H,50,51)(H4,35,36,37)/t23-,24-,25-,26+,27-/m0/s1
InChIKey
ZHBGOAMEFNAJGS-JUCVYKANSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

708.28674 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.29402 257.9
[M+Na]+ 731.27596 258.1
[M-H]- 707.27946 261.5
[M+NH4]+ 726.32056 261.0
[M+K]+ 747.24990 257.2
[M+H-H2O]+ 691.28400 235.5
[M+HCOO]- 753.28494 261.7
[M+CH3COO]- 767.30059 264.6
[M+Na-2H]- 729.26141 296.3
[M]+ 708.28619 297.1
[M]- 708.28729 297.1
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.