CID 470588

Z-asn-(2s, 3s)-ahpba-(d)-tic-nh-tbu

Structural Information

Molecular Formula
C36H43N5O7
SMILES
CC(C)(C)NC(=O)[C@H]1CC2=CC=CC=C2CN1C(=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/C36H43N5O7/c1-36(2,3)40-33(45)29-19-25-16-10-11-17-26(25)21-41(29)34(46)31(43)27(18-23-12-6-4-7-13-23)38-32(44)28(20-30(37)42)39-35(47)48-22-24-14-8-5-9-15-24/h4-17,27-29,31,43H,18-22H2,1-3H3,(H2,37,42)(H,38,44)(H,39,47)(H,40,45)/t27-,28-,29+,31-/m0/s1
InChIKey
HTWUTJHQUZHMMN-AKTOALFRSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(3R)-3-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-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

2
References

0
Patents

657.3162 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.32348 247.5
[M+Na]+ 680.30542 240.2
[M-H]- 656.30892 251.4
[M+NH4]+ 675.35002 242.7
[M+K]+ 696.27936 241.2
[M+H-H2O]+ 640.31346 236.3
[M+HCOO]- 702.31440 255.7
[M+CH3COO]- 716.33005 279.5
[M+Na-2H]- 678.29087 243.8
[M]+ 657.31565 243.9
[M]- 657.31675 243.9
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.