CID 504527

Fmoc-phe-n(bzl)ser-met-nh-tbu

Structural Information

Molecular Formula
C43H50N4O6S
SMILES
CC(C)(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)N(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C43H50N4O6S/c1-43(2,3)46-39(49)36(23-24-54-4)44-40(50)38(27-48)47(26-30-17-9-6-10-18-30)41(51)37(25-29-15-7-5-8-16-29)45-42(52)53-28-35-33-21-13-11-19-31(33)32-20-12-14-22-34(32)35/h5-22,35-38,48H,23-28H2,1-4H3,(H,44,50)(H,45,52)(H,46,49)/t36-,37-,38-/m0/s1
InChIKey
PTPZHJLILQHPNZ-QXUSSCGESA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[benzyl-[(2S)-1-[[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.3451 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.35238 273.2
[M+Na]+ 773.33432 265.0
[M-H]- 749.33782 279.8
[M+NH4]+ 768.37892 270.0
[M+K]+ 789.30826 264.9
[M+H-H2O]+ 733.34236 263.2
[M+HCOO]- 795.34330 279.9
[M+CH3COO]- 809.35895 294.7
[M+Na-2H]- 771.31977 270.4
[M]+ 750.34455 277.8
[M]- 750.34565 277.8
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.