CID 6473863

Chembl263609

Structural Information

Molecular Formula
C73H122N6O7
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N(C(C)C)CC(=O)N(C(C)C)CC(=O)N(CC(O)CN(C(=O)CN(C(=O)CN(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C)C)C(C)C)CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C73H122N6O7/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-51-68(81)76(61(3)4)59-72(85)78(63(7)8)57-70(83)74(53-65-47-41-39-42-48-65)55-67(80)56-75(54-66-49-43-40-44-50-66)71(84)58-79(64(9)10)73(86)60-77(62(5)6)69(82)52-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h25-28,39-44,47-50,61-64,67,80H,11-24,29-38,45-46,51-60H2,1-10H3/b27-25-,28-26-
InChIKey
BSEYVIKYFHXXGI-LBXGSASVSA-N
Compound name
(Z)-N-[2-[[2-[benzyl-[3-[benzyl-[2-[[2-[[(Z)-octadec-9-enoyl]-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]-2-hydroxypropyl]amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-propan-2-yloctadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1194.9375 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.9448 333.4
[M+Na]+ 1217.9267 357.6
[M-H]- 1193.9302 349.5
[M+NH4]+ 1212.9713 367.8
[M+K]+ 1233.9007 364.3
[M+H-H2O]+ 1177.9348 344.1
[M+HCOO]- 1239.9357 305.1
[M+CH3COO]- 1253.9514 384.1
[M+Na-2H]- 1215.9122 324.8
[M]+ 1194.9370 337.1
[M]- 1194.9380 337.1
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

No patent data available for this compound.