CID 475437

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-glycyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C29H54N4O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)OC(C)(C)C)O
InChI
InChI=1S/C29H54N4O6/c1-8-9-15-30-26(36)20(4)16-23(34)22(17-21-13-11-10-12-14-21)32-27(37)25(19(2)3)33-24(35)18-31-28(38)39-29(5,6)7/h19-23,25,34H,8-18H2,1-7H3,(H,30,36)(H,31,38)(H,32,37)(H,33,35)/t20-,22+,23+,25+/m1/s1
InChIKey
UQCNXWYRTFSGBS-GIQJJWITSA-N
Compound name
tert-butyl N-[2-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.40436 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.41164 232.7
[M+Na]+ 577.39358 247.2
[M-H]- 553.39708 244.3
[M+NH4]+ 572.43818 243.1
[M+K]+ 593.36752 242.9
[M+H-H2O]+ 537.40162 233.0
[M+HCOO]- 599.40256 224.1
[M+CH3COO]- 613.41821 263.6
[M+Na-2H]- 575.37903 224.3
[M]+ 554.40381 224.6
[M]- 554.40491 224.6
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.