CID 6438728

Leukotriene c-5

Structural Information

Molecular Formula
C30H45N3O9S
SMILES
CC/C=C\C/C=C\C/C=C\C=C\C=C\C([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)N(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(32)29(40)33(20-28(38)39)26(35)19-18-22(31)30(41)42/h3-4,6-7,9-13,16,22-25,34H,2,5,8,14-15,17-21,31-32H2,1H3,(H,36,37)(H,38,39)(H,41,42)/b4-3-,7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25?/m0/s1
InChIKey
DYFVTVOONQKMNM-XWCRBLDASA-N
Compound name
(5S,7E,9E,11Z,14Z,17Z)-6-[(2R)-2-amino-3-[[(4S)-4-amino-4-carboxybutanoyl]-(carboxymethyl)amino]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

623.28766 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.29494 236.6
[M+Na]+ 646.27688 246.1
[M-H]- 622.28038 243.6
[M+NH4]+ 641.32148 244.1
[M+K]+ 662.25082 243.5
[M+H-H2O]+ 606.28492 235.2
[M+HCOO]- 668.28586 218.4
[M+CH3COO]- 682.30151 264.0
[M+Na-2H]- 644.26233 225.5
[M]+ 623.28711 226.9
[M]- 623.28821 226.9
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.