CID 451628

Saa-i-vv-ome

Structural Information

Molecular Formula
C32H52N6O9
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C32H52N6O9/c1-17(2)26(30(44)37-27(18(3)4)32(46)47-8)36-25(41)15-24(40)23(14-21-12-10-9-11-13-21)38(7)31(45)20(6)35-28(42)19(5)34-29(43)22(33)16-39/h9-13,17-20,22-24,26-27,39-40H,14-16,33H2,1-8H3,(H,34,43)(H,35,42)(H,36,41)(H,37,44)/t19-,20-,22-,23-,24-,26-,27-/m0/s1
InChIKey
OZGBFUXZHJMRDA-JYMVAVOGSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.3796 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38688 255.8
[M+Na]+ 687.36882 254.7
[M-H]- 663.37232 261.8
[M+NH4]+ 682.41342 245.0
[M+K]+ 703.34276 248.4
[M+H-H2O]+ 647.37686 234.9
[M+HCOO]- 709.37780 197.1
[M+CH3COO]- 723.39345 291.0
[M+Na-2H]- 685.35427 294.1
[M]+ 664.37905 299.0
[M]- 664.38015 299.0
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.