CID 501778

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

Structural Information

Molecular Formula
C28H43N5O7
SMILES
CC(C)(C)NC(=O)C1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C28H43N5O7/c1-27(2,3)32-24(37)20-13-10-14-33(20)25(38)22(35)18(15-17-11-8-7-9-12-17)30-23(36)19(16-21(29)34)31-26(39)40-28(4,5)6/h7-9,11-12,18-20,22,35H,10,13-16H2,1-6H3,(H2,29,34)(H,30,36)(H,31,39)(H,32,37)/t18-,19-,20?,22-/m0/s1
InChIKey
CMTHEJTVYDMCET-RZTUXSPFSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.3162 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.32348 229.5
[M+Na]+ 584.30542 223.8
[M-H]- 560.30892 231.2
[M+NH4]+ 579.35002 221.3
[M+K]+ 600.27936 226.4
[M+H-H2O]+ 544.31346 221.7
[M+HCOO]- 606.31440 209.2
[M+CH3COO]- 620.33005 260.3
[M+Na-2H]- 582.29087 223.1
[M]+ 561.31565 226.8
[M]- 561.31675 226.8
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.