CID 644210

Tipp

Structural Information

Molecular Formula
C37H38N4O6
SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C37H38N4O6/c38-30(19-26-15-17-29(42)18-16-26)36(45)41-23-28-14-8-7-13-27(28)22-33(41)35(44)39-31(20-24-9-3-1-4-10-24)34(43)40-32(37(46)47)21-25-11-5-2-6-12-25/h1-18,30-33,42H,19-23,38H2,(H,39,44)(H,40,43)(H,46,47)/t30-,31-,32-,33-/m0/s1
InChIKey
JYOUATXRHWNDDW-YRCZKMHPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

53
References

586
Patents

634.2791 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.28638 242.7
[M+Na]+ 657.26832 236.8
[M-H]- 633.27182 248.4
[M+NH4]+ 652.31292 237.8
[M+K]+ 673.24226 234.5
[M+H-H2O]+ 617.27636 230.0
[M+HCOO]- 679.27730 251.0
[M+CH3COO]- 693.29295 271.7
[M+Na-2H]- 655.25377 238.1
[M]+ 634.27855 236.5
[M]- 634.27965 236.5
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