CID 501788

Phch2-o-co-asn-(2s, 3s)-ahpba-inc-nh-tbu

Structural Information

Molecular Formula
C35H41N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C35H41N5O7/c1-35(2,3)39-32(44)28-19-24-16-10-11-17-27(24)40(28)33(45)30(42)25(18-22-12-6-4-7-13-22)37-31(43)26(20-29(36)41)38-34(46)47-21-23-14-8-5-9-15-23/h4-17,25-26,28,30,42H,18-21H2,1-3H3,(H2,36,41)(H,37,43)(H,38,46)(H,39,44)/t25-,26-,28-,30-/m0/s1
InChIKey
WRQYBNWIYFCCCP-UMSAYILPSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-2,3-dihydroindol-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

643.3006 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.30788 246.1
[M+Na]+ 666.28982 239.7
[M-H]- 642.29332 251.4
[M+NH4]+ 661.33442 243.9
[M+K]+ 682.26376 240.8
[M+H-H2O]+ 626.29786 236.1
[M+HCOO]- 688.29880 256.9
[M+CH3COO]- 702.31445 275.7
[M+Na-2H]- 664.27527 241.2
[M]+ 643.30005 244.3
[M]- 643.30115 244.3
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.