CID 474128

Schembl7916111

Structural Information

Molecular Formula
C26H33N3O7S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CS(=O)(=O)C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C26H33N3O7S/c1-16-18(11-8-12-21(16)30)23(32)27-19(13-17-9-6-5-7-10-17)22(31)25(34)29-15-37(35,36)14-20(29)24(33)28-26(2,3)4/h5-12,19-20,22,30-31H,13-15H2,1-4H3,(H,27,32)(H,28,33)/t19-,20-,22-/m0/s1
InChIKey
SMAHQPIZSUSPQY-ONTIZHBOSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

531.2039 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.21118 221.6
[M+Na]+ 554.19312 222.1
[M-H]- 530.19662 226.4
[M+NH4]+ 549.23772 227.0
[M+K]+ 570.16706 220.3
[M+H-H2O]+ 514.20116 214.8
[M+HCOO]- 576.20210 229.4
[M+CH3COO]- 590.21775 244.4
[M+Na-2H]- 552.17857 217.8
[M]+ 531.20335 222.9
[M]- 531.20445 222.9
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

patents stripe