CID 169501961

Ns00123008

Structural Information

Molecular Formula
C30H47N3O9S
SMILES
CCCCCC=CC/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/C30H47N3O9S/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/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31-32H2,1H3,(H,36,37)(H,38,39)(H,41,42)/b7-6?,10-9+,12-11+,16-13+/t22-,23-,24-,25?/m0/s1
InChIKey
KVSDCBWIPGWMGL-TVORKQGYSA-N
Compound name
(5S,7E,9E,11E)-6-[(2R)-2-amino-3-[[(4S)-4-amino-4-carboxybutanoyl]-(carboxymethyl)amino]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.3033 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.310576 238.5
[M+Na]+ 648.292518 247.4
[M-H]- 624.296024 244.7
[M+NH4]+ 643.337123 245.7
[M+K]+ 664.266458 245.3
[M+H-H2O]+ 608.300560 237.1
[M+HCOO]- 670.301501 219.4
[M+CH3COO]- 684.317151 265.1
[M+Na-2H]- 646.277966 226.9
[M]+ 625.30275142 229.0
[M]- 625.30384858 229.0
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.