CID 5276497

Schembl12156762

Structural Information

Molecular Formula
C29H35N3O6S
SMILES
CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C29H35N3O6S/c1-19(2)16-32(39(35,36)22-12-13-27-28(15-22)38-18-37-27)17-26(33)25(14-21-8-5-4-6-9-21)31-29(34)23-10-7-11-24(30)20(23)3/h4-13,15,19,25-26,33H,14,16-18,30H2,1-3H3,(H,31,34)/t25-,26+/m0/s1
InChIKey
RELVOLJXZJKEQT-IZZNHLLZSA-N
Compound name
3-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

553.2247 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.23198 233.6
[M+Na]+ 576.21392 233.4
[M-H]- 552.21742 243.4
[M+NH4]+ 571.25852 236.2
[M+K]+ 592.18786 233.6
[M+H-H2O]+ 536.22196 224.9
[M+HCOO]- 598.22290 243.9
[M+CH3COO]- 612.23855 257.9
[M+Na-2H]- 574.19937 231.9
[M]+ 553.22415 237.8
[M]- 553.22525 237.8
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

patents stripe