CID 5327582

Bdbm1214

Structural Information

Molecular Formula
C39H48N6O6S2
SMILES
CC1=NN=C(S1)SCC(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)NCC5=CC=C(C=C5)OC)O)C(C)(C)C
InChI
InChI=1S/C39H48N6O6S2/c1-23-44-45-38(53-23)52-22-31(47)42-35(39(2,3)4)37(50)41-29(19-24-11-7-6-8-12-24)34(48)33(40-21-25-15-17-27(51-5)18-16-25)36(49)43-32-28-14-10-9-13-26(28)20-30(32)46/h6-18,29-30,32-35,40,46,48H,19-22H2,1-5H3,(H,41,50)(H,42,47)(H,43,49)/t29-,30+,32-,33+,34+,35+/m0/s1
InChIKey
KFHIVQMHNDDSKC-IOSIPAJPSA-N
Compound name
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.3077 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.31498 260.6
[M+Na]+ 783.29692 253.9
[M-H]- 759.30042 266.5
[M+NH4]+ 778.34152 255.5
[M+K]+ 799.27086 252.7
[M+H-H2O]+ 743.30496 253.6
[M+HCOO]- 805.30590 261.4
[M+CH3COO]- 819.32155 289.6
[M+Na-2H]- 781.28237 284.3
[M]+ 760.30715 264.1
[M]- 760.30825 264.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.