CID 6478631

Chembl19825

Structural Information

Molecular Formula
C30H43N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C30H43N3O6S/c1-4-39-27(36)17-15-23(14-16-26(31)35)32-29(37)22(18-21-10-6-5-7-11-21)19-25(34)28(20(2)3)33-30(38)40-24-12-8-9-13-24/h5-7,10-11,15,17,20,22-24,28H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)/b17-15+/t22-,23+,28+/m1/s1
InChIKey
ZYBBRENHAKGOFT-FMZMAZTESA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(cyclopentylsulfanylcarbonylamino)-6-methyl-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.28723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.29451 245.1
[M+Na]+ 596.27645 238.0
[M-H]- 572.27995 247.2
[M+NH4]+ 591.32105 247.8
[M+K]+ 612.25039 236.6
[M+H-H2O]+ 556.28449 235.9
[M+HCOO]- 618.28543 252.3
[M+CH3COO]- 632.30108 260.0
[M+Na-2H]- 594.26190 231.9
[M]+ 573.28668 245.3
[M]- 573.28778 245.3
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.