CID 501809

Mph-ph-o-ch2co-mta-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C37H47N5O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSN)NC(=O)COC3=CC=CC(=C3)C4=CC=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C37H47N5O6S2/c1-36(2,3)41-34(46)32-37(4,5)49-23-42(32)35(47)31(44)28(19-24-13-8-6-9-14-24)40-33(45)29(22-50-38)39-30(43)21-48-27-18-12-17-26(20-27)25-15-10-7-11-16-25/h6-18,20,28-29,31-32,44H,19,21-23,38H2,1-5H3,(H,39,43)(H,40,45)(H,41,46)/t28-,29-,31-,32+/m0/s1
InChIKey
KXQBQRHOPSGHCJ-QAVJZVLGSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2R)-3-aminosulfanyl-2-[[2-(3-phenylphenoxy)acetyl]amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.29675 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.30403 259.0
[M+Na]+ 744.28597 252.3
[M-H]- 720.28947 264.1
[M+NH4]+ 739.33057 255.7
[M+K]+ 760.25991 250.4
[M+H-H2O]+ 704.29401 250.7
[M+HCOO]- 766.29495 260.1
[M+CH3COO]- 780.31060 283.7
[M+Na-2H]- 742.27142 256.5
[M]+ 721.29620 259.8
[M]- 721.29730 259.8
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.