CID 501804

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-nh-c(me)2ch2oh

Structural Information

Molecular Formula
C34H42N4O9S2
SMILES
CC(C)(CO)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C34H42N4O9S2/c1-34(2,20-39)37-32(43)27-18-48-21-38(27)33(44)30(41)25(16-22-10-5-4-6-11-22)36-31(42)26(19-49(3,45)46)35-29(40)17-47-28-15-9-13-23-12-7-8-14-24(23)28/h4-15,25-27,30,39,41H,16-21H2,1-3H3,(H,35,40)(H,36,42)(H,37,43)/t25-,26-,27-,30-/m0/s1
InChIKey
RVBQHZQLYRQITC-YRUYCOJQSA-N
Compound name
(4R)-N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.2393 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.24658 250.8
[M+Na]+ 737.22852 243.0
[M-H]- 713.23202 252.7
[M+NH4]+ 732.27312 246.1
[M+K]+ 753.20246 243.0
[M+H-H2O]+ 697.23656 243.7
[M+HCOO]- 759.23750 249.0
[M+CH3COO]- 773.25315 276.5
[M+Na-2H]- 735.21397 266.5
[M]+ 714.23875 253.1
[M]- 714.23985 253.1
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.