CID 5277653

Schembl14190658

Structural Information

Molecular Formula
C39H61N3O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C39H61N3O10/c1-3-4-5-8-11-15-31(43)16-12-9-6-7-10-13-17-33(39(51,38(49)50)29-35(44)45)36(46)40-34(37(47)48)28-30-18-20-32(21-19-30)52-27-14-22-42-25-23-41(2)24-26-42/h13,17-21,33-34,51H,3-12,14-16,22-29H2,1-2H3,(H,40,46)(H,44,45)(H,47,48)(H,49,50)/b17-13+/t33-,34+,39+/m1/s1
InChIKey
SDVGHYZAMXBSCL-LEMJRWRNSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

731.43567 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.44295 246.8
[M+Na]+ 754.42489 256.0
[M-H]- 730.42839 250.5
[M+NH4]+ 749.46949 255.5
[M+K]+ 770.39883 252.1
[M+H-H2O]+ 714.43293 247.4
[M+HCOO]- 776.43387 247.1
[M+CH3COO]- 790.44952 281.1
[M+Na-2H]- 752.41034 233.6
[M]+ 731.43512 244.8
[M]- 731.43622 244.8
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