CID 515290

Chembl334347

Structural Information

Molecular Formula
C38H66N6O7
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)(C)C)NC(=O)NC3[C@@H](CCC[C@@H]3C)C
InChI
InChI=1S/C38H66N6O7/c1-10-26(36(4,5)6)40-33(48)30(38(34(49)50)18-11-12-19-38)42-31(46)25(22-27(45)44-20-13-14-21-44)39-32(47)29(37(7,8)9)43-35(51)41-28-23(2)16-15-17-24(28)3/h23-26,28-30H,10-22H2,1-9H3,(H,39,47)(H,40,48)(H,42,46)(H,49,50)(H2,41,43,51)/t23-,24+,25-,26+,28?,29+,30+/m0/s1
InChIKey
QPDPSEHGOMCVLL-KMWVNVQTSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]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

718.4993 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.50658 252.7
[M+Na]+ 741.48852 254.2
[M-H]- 717.49202 255.7
[M+NH4]+ 736.53312 255.3
[M+K]+ 757.46246 252.4
[M+H-H2O]+ 701.49656 230.4
[M+HCOO]- 763.49750 256.3
[M+CH3COO]- 777.51315 292.5
[M+Na-2H]- 739.47397 279.4
[M]+ 718.49875 280.8
[M]- 718.49985 280.8
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.