CID 6438728

75207-09-9

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

12
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

patents stripe