CID 451629

Saa-ii-vv-ome

Structural Information

Molecular Formula
C32H52N6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=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)[C@H](CO)N
InChI
InChI=1S/C32H52N6O9/c1-17(2)26(31(45)38-27(18(3)4)32(46)47-7)37-25(41)14-13-24(40)23(15-21-11-9-8-10-12-21)36-29(43)20(6)34-28(42)19(5)35-30(44)22(33)16-39/h8-12,17-20,22-24,26-27,39-40H,13-16,33H2,1-7H3,(H,34,42)(H,35,44)(H,36,43)(H,37,41)(H,38,45)/t19-,20-,22-,23-,24-,26-,27-/m0/s1
InChIKey
UCDZIDGCTSCJGC-JYMVAVOGSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

664.3796 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38688 254.1
[M+Na]+ 687.36882 252.8
[M-H]- 663.37232 259.1
[M+NH4]+ 682.41342 257.1
[M+K]+ 703.34276 247.5
[M+H-H2O]+ 647.37686 233.1
[M+HCOO]- 709.37780 258.0
[M+CH3COO]- 723.39345 288.7
[M+Na-2H]- 685.35427 291.7
[M]+ 664.37905 294.8
[M]- 664.38015 294.8
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.