CID 57641184

Fmoc-val-cit-pab-pnp

Structural Information

Molecular Formula
C40H42N6O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C40H42N6O10/c1-24(2)35(45-39(50)54-23-33-31-10-5-3-8-29(31)30-9-4-6-11-32(30)33)37(48)44-34(12-7-21-42-38(41)49)36(47)43-26-15-13-25(14-16-26)22-55-40(51)56-28-19-17-27(18-20-28)46(52)53/h3-6,8-11,13-20,24,33-35H,7,12,21-23H2,1-2H3,(H,43,47)(H,44,48)(H,45,50)(H3,41,42,49)/t34-,35-/m0/s1
InChIKey
USMYACISHVPTHK-PXLJZGITSA-N
Compound name
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

588
Patents

766.29626 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.30354 265.7
[M+Na]+ 789.28548 271.9
[M+NH4]+ 784.33008 271.4
[M+K]+ 805.25942 266.6
[M-H]- 765.28898 266.1
[M+Na-2H]- 787.27093 286.5
[M]+ 766.29571 270.0
[M]- 766.29681 270.0
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