CID 501762

Fmoc-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C45H63N7O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)O
InChI
InChI=1S/C45H63N7O9/c1-5-26(4)38(43(58)50-37(25(2)3)40(47)55)51-42(57)35-20-13-21-52(35)44(59)39(54)33(22-27-14-7-6-8-15-27)48-41(56)34(23-36(46)53)49-45(60)61-24-32-30-18-11-9-16-28(30)29-17-10-12-19-31(29)32/h9-12,16-19,25-27,32-35,37-39,54H,5-8,13-15,20-24H2,1-4H3,(H2,46,53)(H2,47,55)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t26-,33+,34+,35+,37+,38+,39+/m1/s1
InChIKey
JHBFHLIJXAGJQW-OKSFEBOYSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.46875 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.47603 284.0
[M+Na]+ 868.45797 283.8
[M-H]- 844.46147 289.3
[M+NH4]+ 863.50257 287.4
[M+K]+ 884.43191 285.6
[M+H-H2O]+ 828.46601 260.4
[M+HCOO]- 890.46695 287.5
[M+CH3COO]- 904.48260 289.8
[M+Na-2H]- 866.44342 313.1
[M]+ 845.46820 325.4
[M]- 845.46930 325.4
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.