CID 71721449

L-phenylalanine, n-[(9h-fluoren-9-ylmethoxy)carbonyl]-4-[[[(4s)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-

Structural Information

Molecular Formula
C29H26N4O7
SMILES
C1[C@H](NC(=O)NC1=O)C(=O)NC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C29H26N4O7/c34-25-14-23(31-28(38)33-25)26(35)30-17-11-9-16(10-12-17)13-24(27(36)37)32-29(39)40-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-24H,13-15H2,(H,30,35)(H,32,39)(H,36,37)(H2,31,33,34,38)/t23-,24-/m0/s1
InChIKey
TYZSMQUWFLKJFB-ZEQRLZLVSA-N
Compound name
(2S)-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

542.1802 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.18748 218.9
[M+Na]+ 565.16942 218.7
[M-H]- 541.17292 222.8
[M+NH4]+ 560.21402 220.4
[M+K]+ 581.14336 214.6
[M+H-H2O]+ 525.17746 208.7
[M+HCOO]- 587.17840 227.9
[M+CH3COO]- 601.19405 248.9
[M+Na-2H]- 563.15487 216.8
[M]+ 542.17965 214.7
[M]- 542.18075 214.7
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

patents stripe