CID 5478830

Chembl334514

Structural Information

Molecular Formula
C38H68N4O7
SMILES
CCCC(CCC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CC)C(C)(C)C)C1(CCCC1)C(=O)O)C(C)(C)C
InChI
InChI=1S/C38H68N4O7/c1-13-18-25(19-14-2)39-34(49)42-29(37(10,11)12)26(43)22-24(23-28(44)36(7,8)9)31(45)41-30(38(33(47)48)20-16-17-21-38)32(46)40-27(15-3)35(4,5)6/h24-25,27,29-30H,13-23H2,1-12H3,(H,40,46)(H,41,45)(H,47,48)(H2,39,42,49)/t24-,27+,29+,30+/m0/s1
InChIKey
JRRXFOZZAHMCGZ-JYLYBSOGSA-N
Compound name
1-[(1S)-1-[[(2R,5S)-2-(3,3-dimethyl-2-oxobutyl)-5-(heptan-4-ylcarbamoylamino)-6,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.5088 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.51608 238.4
[M+Na]+ 715.49802 253.8
[M-H]- 691.50152 256.6
[M+NH4]+ 710.54262 256.8
[M+K]+ 731.47196 256.1
[M+H-H2O]+ 675.50606 236.2
[M+HCOO]- 737.50700 223.2
[M+CH3COO]- 751.52265 287.8
[M+Na-2H]- 713.48347 230.8
[M]+ 692.50825 236.3
[M]- 692.50935 236.3
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.