CID 6478292

Chembl329409

Structural Information

Molecular Formula
C30H44N4O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C30H44N4O6S/c1-4-40-27(36)17-15-22(14-16-26(31)35)32-28(37)25(19-21-10-6-5-7-11-21)33-29(38)24(18-20(2)3)34-30(39)41-23-12-8-9-13-23/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t22-,24-,25-/m0/s1
InChIKey
XOBWPCMQMSVYSJ-SHZDRPCSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentylsulfanylcarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.29816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30544 247.1
[M+Na]+ 611.28738 239.0
[M-H]- 587.29088 249.0
[M+NH4]+ 606.33198 248.8
[M+K]+ 627.26132 238.0
[M+H-H2O]+ 571.29542 237.3
[M+HCOO]- 633.29636 255.2
[M+CH3COO]- 647.31201 264.8
[M+Na-2H]- 609.27283 234.9
[M]+ 588.29761 246.4
[M]- 588.29871 246.4
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.