CID 6478270

Chembl329262

Structural Information

Molecular Formula
C30H38N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CSC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H38N4O7S/c1-3-40-27(36)17-15-23(14-16-26(31)35)32-28(37)24(18-21-10-6-4-7-11-21)33-29(38)25(20-42-2)34-30(39)41-19-22-12-8-5-9-13-22/h4-13,15,17,23-25H,3,14,16,18-20H2,1-2H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1
InChIKey
FPNGXSWBHLLGLB-DUTVAUGGSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.2461 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.25338 245.1
[M+Na]+ 621.23532 238.7
[M-H]- 597.23882 247.2
[M+NH4]+ 616.27992 244.4
[M+K]+ 637.20926 237.3
[M+H-H2O]+ 581.24336 233.5
[M+HCOO]- 643.24430 256.3
[M+CH3COO]- 657.25995 265.7
[M+Na-2H]- 619.22077 237.7
[M]+ 598.24555 247.8
[M]- 598.24665 247.8
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.