CID 6478237

Chembl97330

Structural Information

Molecular Formula
C32H43N3O7S
SMILES
CCOC(=O)/C=C/[C@H](CCS(=O)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43N3O7S/c1-5-41-29(36)17-16-26(18-19-43(4)40)33-30(37)28(21-24-12-8-6-9-13-24)34-31(38)27(20-23(2)3)35-32(39)42-22-25-14-10-7-11-15-25/h6-17,23,26-28H,5,18-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)/b17-16+/t26-,27+,28+,43?/m1/s1
InChIKey
JDCHGQUKKCTXCF-AUGMUSJJSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-methylsulfinylhex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.28217 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.28945 251.4
[M+Na]+ 636.27139 244.9
[M-H]- 612.27489 253.9
[M+NH4]+ 631.31599 250.7
[M+K]+ 652.24533 243.7
[M+H-H2O]+ 596.27943 240.2
[M+HCOO]- 658.28037 260.7
[M+CH3COO]- 672.29602 267.0
[M+Na-2H]- 634.25684 242.2
[M]+ 613.28162 256.1
[M]- 613.28272 256.1
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

No patent data available for this compound.