CID 5479159

Saa-5-vv-ome

Structural Information

Molecular Formula
C35H56N6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]2CCC[C@H]2C(=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/C35H56N6O9/c1-18(2)27(34(48)41-28(19(3)4)35(49)50-7)40-32(46)24-15-11-14-23(24)29(43)26(16-22-12-9-8-10-13-22)39-31(45)21(6)37-30(44)20(5)38-33(47)25(36)17-42/h8-10,12-13,18-21,23-29,42-43H,11,14-17,36H2,1-7H3,(H,37,44)(H,38,47)(H,39,45)(H,40,46)(H,41,48)/t20-,21-,23+,24+,25-,26-,27-,28-,29-/m0/s1
InChIKey
AOOFLSKVUSMNKF-DKISVPSSSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-1-hydroxy-3-phenylpropyl]cyclopentanecarbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

704.4109 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.41818 263.0
[M+Na]+ 727.40012 262.1
[M-H]- 703.40362 269.2
[M+NH4]+ 722.44472 266.4
[M+K]+ 743.37406 260.5
[M+H-H2O]+ 687.40816 241.0
[M+HCOO]- 749.40910 267.0
[M+CH3COO]- 763.42475 295.3
[M+Na-2H]- 725.38557 298.3
[M]+ 704.41035 303.9
[M]- 704.41145 303.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.