CID 508304

Schembl11989376

Structural Information

Molecular Formula
C26H46N4O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CN(C)C)O)S(=O)(=O)C
InChI
InChI=1S/C26H46N4O5S/c1-19(2)14-15-30(36(8,34)35)17-22(31)21(16-20-12-10-9-11-13-20)27-25(33)24(26(3,4)5)28-23(32)18-29(6)7/h9-13,19,21-22,24,31H,14-18H2,1-8H3,(H,27,33)(H,28,32)/t21-,22+,24+/m0/s1
InChIKey
LLXZYRJMJHQZBX-WMTXJRDZSA-N
Compound name
(2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

526.3189 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.32618 227.9
[M+Na]+ 549.30812 223.4
[M-H]- 525.31162 231.1
[M+NH4]+ 544.35272 234.2
[M+K]+ 565.28206 224.6
[M+H-H2O]+ 509.31616 218.9
[M+HCOO]- 571.31710 218.0
[M+CH3COO]- 585.33275 260.3
[M+Na-2H]- 547.29357 222.8
[M]+ 526.31835 218.5
[M]- 526.31945 218.5
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