CID 504858

N-[n-.alpha.-(n'-(4-fluorobenzyl)indole-2-carbonyl)-l-glutamyl]benzylamine

Structural Information

Molecular Formula
C28H26FN3O4
SMILES
C1=CC=C(C=C1)CNC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC3=CC=CC=C3N2CC4=CC=C(C=C4)F
InChI
InChI=1S/C28H26FN3O4/c29-22-12-10-20(11-13-22)18-32-24-9-5-4-8-21(24)16-25(32)28(36)31-23(14-15-26(33)34)27(35)30-17-19-6-2-1-3-7-19/h1-13,16,23H,14-15,17-18H2,(H,30,35)(H,31,36)(H,33,34)/t23-/m0/s1
InChIKey
DPTUCTDUABIVEF-QHCPKHFHSA-N
Compound name
(4S)-5-(benzylamino)-4-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.19073 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.19801 216.1
[M+Na]+ 510.17995 218.9
[M-H]- 486.18345 222.4
[M+NH4]+ 505.22455 222.1
[M+K]+ 526.15389 213.3
[M+H-H2O]+ 470.18799 204.4
[M+HCOO]- 532.18893 234.0
[M+CH3COO]- 546.20458 241.6
[M+Na-2H]- 508.16540 214.6
[M]+ 487.19018 216.6
[M]- 487.19128 216.6
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.