CID 122368872

Mctr2

Structural Information

Molecular Formula
C27H40N2O6S
SMILES
CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
InChI
InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1
InChIKey
CPBQPRBQBDLLLA-VZUSUAOUSA-N
Compound name
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

21
Patents

520.2607 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.26798 228.2
[M+Na]+ 543.24992 236.7
[M-H]- 519.25342 227.2
[M+NH4]+ 538.29452 229.4
[M+K]+ 559.22386 232.3
[M+H-H2O]+ 503.25796 225.9
[M+HCOO]- 565.25890 222.4
[M+CH3COO]- 579.27455 241.2
[M+Na-2H]- 541.23537 216.1
[M]+ 520.26015 219.7
[M]- 520.26125 219.7
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