CID 23627196

Y14

Structural Information

Molecular Formula
C26H41N5O3S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@]2(CCN(C2)CC3=CC=CC=C3)[C@@H](N)S)NC(=O)N4CCOCC4
InChI
InChI=1S/C26H41N5O3S/c27-24(35)26(11-12-30(19-26)18-21-9-5-2-6-10-21)29-23(32)22(17-20-7-3-1-4-8-20)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,20,22,24,35H,1,3-4,7-8,11-19,27H2,(H,28,33)(H,29,32)/t22-,24-,26-/m0/s1
InChIKey
SYYPOPSZUGMAIG-GVUKDKGQSA-N
Compound name
N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.30028 216.1
[M+Na]+ 526.28222 210.8
[M-H]- 502.28572 222.2
[M+NH4]+ 521.32682 219.9
[M+K]+ 542.25616 208.6
[M+H-H2O]+ 486.29026 205.9
[M+HCOO]- 548.29120 219.9
[M+CH3COO]- 562.30685 243.1
[M+Na-2H]- 524.26767 210.5
[M]+ 503.29245 206.3
[M]- 503.29355 206.3
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.