CID 501805

1nap-nh-ch2co-msa-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C34H43N5O7S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)CNC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C34H43N5O7S2/c1-34(2,3)38-32(43)28-19-47-21-39(28)33(44)30(41)26(17-22-11-6-5-7-12-22)37-31(42)27(20-48(4,45)46)36-29(40)18-35-25-16-10-14-23-13-8-9-15-24(23)25/h5-16,26-28,30,35,41H,17-21H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,28-,30-/m0/s1
InChIKey
HIZUDCGSXQGGQX-NUISNXNRSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.2604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.26768 250.0
[M+Na]+ 720.24962 242.9
[M-H]- 696.25312 253.3
[M+NH4]+ 715.29422 246.7
[M+K]+ 736.22356 241.8
[M+H-H2O]+ 680.25766 242.4
[M+HCOO]- 742.25860 250.1
[M+CH3COO]- 756.27425 278.6
[M+Na-2H]- 718.23507 251.6
[M]+ 697.25985 250.7
[M]- 697.26095 250.7
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.