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
2
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 245.3
[M+Na]+ 688.28742 258.5
[M+NH4]+ 683.33202 253.2
[M+K]+ 704.26136 255.8
[M-H]- 664.29092 256.9
[M+Na-2H]- 686.27287 253.9
[M]+ 665.29765 251.1
[M]- 665.29875 251.1
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