CID 122368871

Mctr1

Structural Information

Molecular Formula
C32H47N3O9S
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)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1
InChIKey
NWYKIASJHFGEAN-CPMAONNBSA-N
Compound name
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]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

649.3033 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.31058 245.2
[M+Na]+ 672.29252 253.5
[M-H]- 648.29602 250.9
[M+NH4]+ 667.33712 250.2
[M+K]+ 688.26646 251.1
[M+H-H2O]+ 632.30056 242.3
[M+HCOO]- 694.30150 228.3
[M+CH3COO]- 708.31715 266.0
[M+Na-2H]- 670.27797 232.2
[M]+ 649.30275 234.7
[M]- 649.30385 234.7
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