CID 78062001

Phytosulfokine b

Structural Information

Molecular Formula
C28H38N4O14S2
SMILES
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)OS(=O)(=O)O)N
InChI
InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
GOHLMBHZKWPJQG-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

718.1826 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.18988 235.5
[M+Na]+ 741.17182 239.8
[M-H]- 717.17532 240.7
[M+NH4]+ 736.21642 239.9
[M+K]+ 757.14576 230.7
[M+H-H2O]+ 701.17986 217.5
[M+HCOO]- 763.18080 241.4
[M+CH3COO]- 777.19645 278.1
[M+Na-2H]- 739.15727 266.9
[M]+ 718.18205 272.7
[M]- 718.18315 272.7
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