CID 101981638

64854-64-4

Structural Information

Molecular Formula
C29H41N5O7S
SMILES
C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)C)CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t19-,22+,24+,25+,42?/m1/s1
InChIKey
HYZHONGSQNXMPH-IQNHEXCWSA-N
Compound name
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

294
References

7
Patents

603.27264 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.27992 243.1
[M+Na]+ 626.26186 235.7
[M-H]- 602.26536 244.4
[M+NH4]+ 621.30646 241.4
[M+K]+ 642.23580 236.8
[M+H-H2O]+ 586.26990 232.3
[M+HCOO]- 648.27084 252.0
[M+CH3COO]- 662.28649 271.7
[M+Na-2H]- 624.24731 234.3
[M]+ 603.27209 243.3
[M]- 603.27319 243.3
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