CID 501783

Fmoc-asn-(2s, 3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C38H51N5O7
SMILES
CC(C)(C)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/C38H51N5O7/c1-38(2,3)42-35(47)31-18-11-19-43(31)36(48)33(45)29(20-23-12-5-4-6-13-23)40-34(46)30(21-32(39)44)41-37(49)50-22-28-26-16-9-7-14-24(26)25-15-8-10-17-27(25)28/h7-10,14-17,23,28-31,33,45H,4-6,11-13,18-22H2,1-3H3,(H2,39,44)(H,40,46)(H,41,49)(H,42,47)/t29-,30-,31-,33-/m0/s1
InChIKey
DPGWDRKHPMWNLA-QUUJSONZSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)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

689.37885 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.38613 250.9
[M+Na]+ 712.36807 240.9
[M-H]- 688.37157 255.5
[M+NH4]+ 707.41267 249.5
[M+K]+ 728.34201 242.5
[M+H-H2O]+ 672.37611 243.5
[M+HCOO]- 734.37705 255.5
[M+CH3COO]- 748.39270 284.7
[M+Na-2H]- 710.35352 275.1
[M]+ 689.37830 285.2
[M]- 689.37940 285.2
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.