CID 454128

Cbzaf(chohch2)avvome

Structural Information

Molecular Formula
C35H51N5O8
SMILES
C[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C35H51N5O8/c1-21(2)29(33(44)40-30(22(3)4)34(45)47-7)39-31(42)23(5)36-19-28(41)27(18-25-14-10-8-11-15-25)38-32(43)24(6)37-35(46)48-20-26-16-12-9-13-17-26/h8-17,21-24,27-30,36,41H,18-20H2,1-7H3,(H,37,46)(H,38,43)(H,39,42)(H,40,44)/t23-,24+,27+,28+,29+,30+/m1/s1
InChIKey
RKCUUHIKANCVLH-JAYDILGYSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.3738 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.38108 236.5
[M+Na]+ 692.36302 255.6
[M-H]- 668.36652 253.3
[M+NH4]+ 687.40762 252.4
[M+K]+ 708.33696 248.2
[M+H-H2O]+ 652.37106 241.4
[M+HCOO]- 714.37200 219.8
[M+CH3COO]- 728.38765 286.9
[M+Na-2H]- 690.34847 292.0
[M]+ 669.37325 227.0
[M]- 669.37435 227.0
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.