CID 132472320

Rctr1(2-)

Structural Information

Molecular Formula
C32H47N3O10S
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C=CC=C[C@@H]([C@@H](C/C=C\CCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t23-,24-,25-,26+,27-/m0/s1
InChIKey
ISXZTIZZJJNZGD-UDPATQQPSA-N
Compound name
(4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

665.2982 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.30548 244.3
[M+Na]+ 688.28742 251.5
[M-H]- 664.29092 251.2
[M+NH4]+ 683.33202 249.2
[M+K]+ 704.26136 249.7
[M+H-H2O]+ 648.29546 241.0
[M+HCOO]- 710.29640 223.5
[M+CH3COO]- 724.31205 267.3
[M+Na-2H]- 686.27287 231.2
[M]+ 665.29765 233.6
[M]- 665.29875 233.6
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