CID 475441

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

Structural Information

Molecular Formula
C29H55N5O5
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)C)O
InChI
InChI=1S/C29H55N5O5/c1-6-7-16-31-27(37)20(4)17-25(36)24(18-22-12-9-8-10-13-22)33-29(39)26(19(2)3)34-28(38)23(14-11-15-30)32-21(5)35/h19-20,22-26,36H,6-18,30H2,1-5H3,(H,31,37)(H,32,35)(H,33,39)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
InChIKey
AKSKFXARUZTCHQ-GWCXRDAXSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-aminopentanoyl]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

553.42035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.42763 234.5
[M+Na]+ 576.40957 250.7
[M-H]- 552.41307 245.6
[M+NH4]+ 571.45417 242.1
[M+K]+ 592.38351 244.8
[M+H-H2O]+ 536.41761 235.3
[M+HCOO]- 598.41855 219.8
[M+CH3COO]- 612.43420 268.3
[M+Na-2H]- 574.39502 226.1
[M]+ 553.41980 221.5
[M]- 553.42090 221.5
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.