CID 16727964

Z-asn-apns-dmt-nhbzl

Structural Information

Molecular Formula
C35H41N5O7S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)NCC4=CC=CC=C4)C
InChI
InChI=1S/C35H41N5O7S/c1-35(2)30(32(44)37-20-24-14-8-4-9-15-24)40(22-48-35)33(45)29(42)26(18-23-12-6-3-7-13-23)38-31(43)27(19-28(36)41)39-34(46)47-21-25-16-10-5-11-17-25/h3-17,26-27,29-30,42H,18-22H2,1-2H3,(H2,36,41)(H,37,44)(H,38,43)(H,39,46)/t26-,27-,29-,30+/m0/s1
InChIKey
ZDQCIUPPFLNNGM-ZSEJKAPFSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(4R)-4-(benzylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-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

2
Patents

675.27264 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.27992 252.5
[M+Na]+ 698.26186 245.7
[M-H]- 674.26536 258.9
[M+NH4]+ 693.30646 250.0
[M+K]+ 714.23580 245.5
[M+H-H2O]+ 658.26990 242.6
[M+HCOO]- 720.27084 260.1
[M+CH3COO]- 734.28649 276.9
[M+Na-2H]- 696.24731 246.8
[M]+ 675.27209 251.6
[M]- 675.27319 251.6
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.