CID 72795529

Phytosulfokine a

Structural Information

Molecular Formula
C33H46N6O16S2
SMILES
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)OS(=O)(=O)O)N
InChI
InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
BSUVNQLYZGXYQY-UHFFFAOYSA-N
Compound name
5-amino-2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

846.24115 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.24843 259.1
[M+Na]+ 869.23037 260.4
[M-H]- 845.23387 266.2
[M+NH4]+ 864.27497 263.1
[M+K]+ 885.20431 253.4
[M+H-H2O]+ 829.23841 239.4
[M+HCOO]- 891.23935 263.8
[M+CH3COO]- 905.25500 266.7
[M+Na-2H]- 867.21582 295.6
[M]+ 846.24060 298.1
[M]- 846.24170 298.1
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

patents stripe