CID 475434

(2r,4s,5s)-5-[(n^.epsi.benzyloxy)(n^.alpha.-tert-butoxycarbonyl)-l-ornithyl-l-valyl]amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C40H67N5O8
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C40H67N5O8/c1-8-9-22-41-35(47)28(4)24-33(46)32(25-29-17-12-10-13-18-29)43-37(49)34(27(2)3)45-36(48)31(44-39(51)53-40(5,6)7)21-16-23-42-38(50)52-26-30-19-14-11-15-20-30/h11,14-15,19-20,27-29,31-34,46H,8-10,12-13,16-18,21-26H2,1-7H3,(H,41,47)(H,42,50)(H,43,49)(H,44,51)(H,45,48)/t28-,31+,32+,33+,34+/m1/s1
InChIKey
SCZQKTNASGEWOR-FGOVDBOFSA-N
Compound name
benzyl N-[(4S)-5-[[(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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.49896 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.50624 254.0
[M+Na]+ 768.48818 270.5
[M-H]- 744.49168 269.3
[M+NH4]+ 763.53278 268.2
[M+K]+ 784.46212 266.3
[M+H-H2O]+ 728.49622 255.6
[M+HCOO]- 790.49716 241.2
[M+CH3COO]- 804.51281 299.0
[M+Na-2H]- 766.47363 244.8
[M]+ 745.49841 245.5
[M]- 745.49951 245.5
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.