CID 454129

Cbzaaf(chohch2)avvome

Structural Information

Molecular Formula
C38H56N6O9
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)[C@H](C)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C38H56N6O9/c1-22(2)31(36(49)44-32(23(3)4)37(50)52-8)43-33(46)24(5)39-20-30(45)29(19-27-15-11-9-12-16-27)42-35(48)25(6)40-34(47)26(7)41-38(51)53-21-28-17-13-10-14-18-28/h9-18,22-26,29-32,39,45H,19-21H2,1-8H3,(H,40,47)(H,41,51)(H,42,48)(H,43,46)(H,44,49)/t24-,25+,26+,29+,30+,31+,32+/m1/s1
InChIKey
AILIIZNLWQEAKE-IMQJLJGQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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

740.4109 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.41818 270.4
[M+Na]+ 763.40012 270.6
[M-H]- 739.40362 276.7
[M+NH4]+ 758.44472 274.1
[M+K]+ 779.37406 263.2
[M+H-H2O]+ 723.40816 247.9
[M+HCOO]- 785.40910 274.7
[M+CH3COO]- 799.42475 302.1
[M+Na-2H]- 761.38557 308.1
[M]+ 740.41035 315.6
[M]- 740.41145 315.6
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.