CID 132472316

Pctr1(2-)

Structural Information

Molecular Formula
C32H47N3O9S
SMILES
CC/C=C\C[C@H]([C@H](C=CC=CC=CC/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/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t24-,25-,26+,27-/m0/s1
InChIKey
RYALZZFZNGJXAF-AKGNYEKSSA-N
Compound name
(4Z,7Z,16S,17R,19Z)-16-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
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 246.6
[M+Na]+ 672.29252 260.1
[M+NH4]+ 667.33712 253.9
[M+K]+ 688.26646 256.7
[M-H]- 648.29602 256.4
[M+Na-2H]- 670.27797 254.7
[M]+ 649.30275 252.0
[M]- 649.30385 252.0
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

patents stripe