CID 54689401

(2s)-5-[1-[4-(aminomethyl)phenyl]sulfonyl-6-tert-butyl-indolin-5-yl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-3h-pyran-6-one

Structural Information

Molecular Formula
C35H42N2O6S2
SMILES
CC(C)[C@@]1(CC(=C(C(=O)O1)SC2=C(C=C3C(=C2)CCN3S(=O)(=O)C4=CC=C(C=C4)CN)C(C)(C)C)O)CCC5=CC=C(C=C5)O
InChI
InChI=1S/C35H42N2O6S2/c1-22(2)35(16-14-23-6-10-26(38)11-7-23)20-30(39)32(33(40)43-35)44-31-18-25-15-17-37(29(25)19-28(31)34(3,4)5)45(41,42)27-12-8-24(21-36)9-13-27/h6-13,18-19,22,38-39H,14-17,20-21,36H2,1-5H3/t35-/m0/s1
InChIKey
MQVQNGDEZXKKTD-DHUJRADRSA-N
Compound name
(2S)-5-[[1-[4-(aminomethyl)phenyl]sulfonyl-6-tert-butyl-2,3-dihydroindol-5-yl]sulfanyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2484 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.25568 251.6
[M+Na]+ 673.23762 254.6
[M-H]- 649.24112 259.2
[M+NH4]+ 668.28222 252.8
[M+K]+ 689.21156 250.0
[M+H-H2O]+ 633.24566 244.1
[M+HCOO]- 695.24660 250.8
[M+CH3COO]- 709.26225 265.5
[M+Na-2H]- 671.22307 250.5
[M]+ 650.24785 255.7
[M]- 650.24895 255.7
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.