CID 5276476

Schembl11988842

Structural Information

Molecular Formula
C25H34N2O8S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCS(=O)(=O)C2)O)S(=O)(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C25H34N2O8S2/c1-18(2)15-27(37(33,34)22-10-8-20(28)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)26-25(30)35-21-12-13-36(31,32)17-21/h3-11,18,21,23-24,28-29H,12-17H2,1-2H3,(H,26,30)/t21-,23-,24+/m0/s1
InChIKey
ZMHXIHBFOQYBNY-OEMFJLHTSA-N
Compound name
[(3S)-1,1-dioxothiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

554.17566 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.18294 225.1
[M+Na]+ 577.16488 223.8
[M-H]- 553.16838 230.4
[M+NH4]+ 572.20948 230.8
[M+K]+ 593.13882 221.9
[M+H-H2O]+ 537.17292 218.3
[M+HCOO]- 599.17386 230.6
[M+CH3COO]- 613.18951 244.9
[M+Na-2H]- 575.15033 224.2
[M]+ 554.17511 229.0
[M]- 554.17621 229.0
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