CID 499149

5-[[2-(carboxymethylamino)-1-(9h-fluoren-9-ylmethoxycarbonylsulfanylmethyl)-2-oxo-ethyl]amino]-2-(9h-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid

Structural Information

Molecular Formula
C41H39N3O9S
SMILES
C=C(CCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)NC(CSC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C(=O)NCC(=O)O
InChI
InChI=1S/C41H39N3O9S/c1-24(18-19-35(39(48)49)44-40(50)52-21-33-29-14-6-2-10-25(29)26-11-3-7-15-30(26)33)43-36(38(47)42-20-37(45)46)23-54-41(51)53-22-34-31-16-8-4-12-27(31)28-13-5-9-17-32(28)34/h2-17,33-36,43H,1,18-23H2,(H,42,47)(H,44,50)(H,45,46)(H,48,49)
InChIKey
JLDOACIKGSEHNU-UHFFFAOYSA-N
Compound name
5-[[1-(carboxymethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.2407 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.24798 262.3
[M+Na]+ 772.22992 255.6
[M-H]- 748.23342 266.3
[M+NH4]+ 767.27452 261.7
[M+K]+ 788.20386 256.5
[M+H-H2O]+ 732.23796 256.0
[M+HCOO]- 794.23890 266.6
[M+CH3COO]- 808.25455 288.5
[M+Na-2H]- 770.21537 282.5
[M]+ 749.24015 304.0
[M]- 749.24125 304.0
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.