CID 471503

Chembl411324

Structural Information

Molecular Formula
C41H61N7O6S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C41H61N7O6S/c1-26(2)36(44-40(53)46(8)22-30-25-55-39(42-30)27(3)4)38(52)43-31(19-28-13-11-10-12-14-28)34(50)24-48-18-17-47(23-32(48)37(51)45-41(5,6)7)21-29-15-16-33(49)35(20-29)54-9/h10-16,20,25-27,31-32,34,36,49-50H,17-19,21-24H2,1-9H3,(H,43,52)(H,44,53)(H,45,51)/t31-,32-,34+,36-/m0/s1
InChIKey
JNRSYLGYOBIQQT-SMWBHMEJSA-N
Compound name
(2S)-N-tert-butyl-4-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

779.4404 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.44768 271.5
[M+Na]+ 802.42962 278.6
[M-H]- 778.43312 272.8
[M+NH4]+ 797.47422 275.5
[M+K]+ 818.40356 266.9
[M+H-H2O]+ 762.43766 249.4
[M+HCOO]- 824.43860 276.1
[M+CH3COO]- 838.45425 302.8
[M+Na-2H]- 800.41507 294.4
[M]+ 779.43985 312.9
[M]- 779.44095 312.9
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

patents stripe