CID 501848

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-gly-nh2

Structural Information

Molecular Formula
C32H37N5O9S2
SMILES
CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NCC(=O)N)O)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C32H37N5O9S2/c1-48(44,45)18-24(35-28(39)16-46-26-13-7-11-21-10-5-6-12-22(21)26)30(41)36-23(14-20-8-3-2-4-9-20)29(40)32(43)37-19-47-17-25(37)31(42)34-15-27(33)38/h2-13,23-25,29,40H,14-19H2,1H3,(H2,33,38)(H,34,42)(H,35,39)(H,36,41)/t23-,24-,25-,29-/m0/s1
InChIKey
QFMDRPCVWCGQOU-MGQBIDJDSA-N
Compound name
(4R)-N-(2-amino-2-oxoethyl)-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

699.20325 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.21053 246.1
[M+Na]+ 722.19247 238.4
[M-H]- 698.19597 248.9
[M+NH4]+ 717.23707 241.7
[M+K]+ 738.16641 238.5
[M+H-H2O]+ 682.20051 238.2
[M+HCOO]- 744.20145 247.0
[M+CH3COO]- 758.21710 278.1
[M+Na-2H]- 720.17792 269.4
[M]+ 699.20270 287.1
[M]- 699.20380 287.1
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.