CID 475442

(2r,4s,5s)-5-(n^.alpha.-tert-isopentylcarbonyl-l-ornithyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoic acid n-butylamide

Structural Information

Molecular Formula
C33H63N5O5
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)CC(C)(C)C)O
InChI
InChI=1S/C33H63N5O5/c1-8-9-18-35-30(41)23(4)19-27(39)26(20-24-14-11-10-12-15-24)37-32(43)29(22(2)3)38-31(42)25(16-13-17-34)36-28(40)21-33(5,6)7/h22-27,29,39H,8-21,34H2,1-7H3,(H,35,41)(H,36,40)(H,37,43)(H,38,42)/t23-,25+,26+,27+,29+/m1/s1
InChIKey
AHVAZDCOULBZCY-BTLRSZHPSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-5-amino-2-(3,3-dimethylbutanoylamino)pentanoyl]amino]-3-methylbutanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.4829 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.49018 238.0
[M+Na]+ 632.47212 253.4
[M-H]- 608.47562 250.3
[M+NH4]+ 627.51672 247.1
[M+K]+ 648.44606 250.4
[M+H-H2O]+ 592.48016 236.9
[M+HCOO]- 654.48110 222.9
[M+CH3COO]- 668.49675 278.9
[M+Na-2H]- 630.45757 229.1
[M]+ 609.48235 226.8
[M]- 609.48345 226.8
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.