CID 5478826

Chembl132114

Structural Information

Molecular Formula
C39H67N5O7
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)NC2[C@@H](CCC[C@@H]2C)C)CC(=O)N3CCCC3
InChI
InChI=1S/C39H67N5O7/c1-10-28(37(4,5)6)40-34(48)32(39(35(49)50)18-11-12-19-39)42-33(47)26(23-29(46)44-20-13-14-21-44)22-27(45)31(38(7,8)9)43-36(51)41-30-24(2)16-15-17-25(30)3/h24-26,28,30-32H,10-23H2,1-9H3,(H,40,48)(H,42,47)(H,49,50)(H2,41,43,51)/t24-,25+,26-,28+,30?,31+,32+/m0/s1
InChIKey
FRRAZDSNEPCABY-MUJASVGCSA-N
Compound name
1-[(1S)-1-[[(2S,5S)-5-[[(2S,6R)-2,6-dimethylcyclohexyl]carbamoylamino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]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

717.504 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.51128 252.0
[M+Na]+ 740.49322 254.2
[M-H]- 716.49672 255.3
[M+NH4]+ 735.53782 264.3
[M+K]+ 756.46716 250.7
[M+H-H2O]+ 700.50126 229.9
[M+HCOO]- 762.50220 244.1
[M+CH3COO]- 776.51785 290.4
[M+Na-2H]- 738.47867 277.1
[M]+ 717.50345 279.3
[M]- 717.50455 279.3
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.