CID 454127

Cbzaaf(chohch2)gvvome

Structural Information

Molecular Formula
C37H54N6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CNCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C37H54N6O9/c1-22(2)31(35(48)43-32(23(3)4)36(49)51-7)42-30(45)20-38-19-29(44)28(18-26-14-10-8-11-15-26)41-34(47)24(5)39-33(46)25(6)40-37(50)52-21-27-16-12-9-13-17-27/h8-17,22-25,28-29,31-32,38,44H,18-21H2,1-7H3,(H,39,46)(H,40,50)(H,41,47)(H,42,45)(H,43,48)/t24-,25-,28-,29-,31-,32-/m0/s1
InChIKey
RGWOGHPONMRLMQ-KTVGBRJCSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.3952 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.40248 267.1
[M+Na]+ 749.38442 267.5
[M-H]- 725.38792 272.7
[M+NH4]+ 744.42902 270.7
[M+K]+ 765.35836 260.4
[M+H-H2O]+ 709.39246 244.9
[M+HCOO]- 771.39340 271.3
[M+CH3COO]- 785.40905 298.9
[M+Na-2H]- 747.36987 304.0
[M]+ 726.39465 310.5
[M]- 726.39575 310.5
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.