CID 158357

L 739749

Structural Information

Molecular Formula
C24H41N3O6S2
SMILES
CC[C@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC)NC[C@H](CS)N
InChI
InChI=1S/C24H41N3O6S2/c1-5-17(2)21(26-14-19(25)16-34)15-33-22(13-18-9-7-6-8-10-18)23(28)27-20(24(29)32-3)11-12-35(4,30)31/h6-10,17,19-22,26,34H,5,11-16,25H2,1-4H3,(H,27,28)/t17-,19+,20-,21+,22-/m0/s1
InChIKey
XDPAYLCHZOZGMW-NDYOWHOSSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

3
Patents

531.24365 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.25093 226.0
[M+Na]+ 554.23287 221.4
[M-H]- 530.23637 224.7
[M+NH4]+ 549.27747 229.2
[M+K]+ 570.20681 218.8
[M+H-H2O]+ 514.24091 216.4
[M+HCOO]- 576.24185 229.7
[M+CH3COO]- 590.25750 251.5
[M+Na-2H]- 552.21832 219.9
[M]+ 531.24310 231.0
[M]- 531.24420 231.0
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