CID 156593934

15-deoxy-delta12,14-prostaglandin j2 glutathione

Structural Information

Molecular Formula
C30H45N3O9S
SMILES
CCCCC/C=C/C=C/1\[C@H](C(CC1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C/C=C\CCCC(=O)O
InChI
InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b9-6+,10-7-,20-12+/t21-,22+,23+,25?/m1/s1
InChIKey
PJVSKAKTGJJITI-YPYHUWNQSA-N
Compound name
(Z)-7-[(1R,2E)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

623.28766 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.29494 245.9
[M+Na]+ 646.27688 256.2
[M-H]- 622.28038 250.8
[M+NH4]+ 641.32148 250.7
[M+K]+ 662.25082 250.5
[M+H-H2O]+ 606.28492 244.3
[M+HCOO]- 668.28586 239.1
[M+CH3COO]- 682.30151 265.1
[M+Na-2H]- 644.26233 232.0
[M]+ 623.28711 236.5
[M]- 623.28821 236.5
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.