CID 514917

(2s)-2-[[(2s)-2-(tetradecanoylamino)-6-[5-[11-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoylamino]hexanoyl]amino]-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid

Structural Information

Molecular Formula
C62H115N11O11
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCN1CCCN(CCNCCCNCC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3)C(=O)N[C@@H](CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)O
InChI
InChI=1S/C62H115N11O11/c1-2-3-4-5-6-7-8-9-10-11-12-23-56(76)69-52(60(80)70-53(61(81)82)49-83-62-59(79)58(78)57(77)54(48-74)84-62)21-13-15-33-68-55(75)22-14-16-39-71-41-20-42-73(45-38-67-31-18-30-65-36-43-71)47-51-26-24-50(25-27-51)46-72-40-19-32-64-35-34-63-28-17-29-66-37-44-72/h24-27,52-54,57-59,62-67,74,77-79H,2-23,28-49H2,1H3,(H,68,75)(H,69,76)(H,70,80)(H,81,82)/t52-,53-,54+,57-,58-,59+,62+/m0/s1
InChIKey
JQWANFDXKJXQKY-FKCTUZENSA-N
Compound name
(2S)-2-[[(2S)-2-(tetradecanoylamino)-6-[5-[11-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoylamino]hexanoyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1189.8778 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.8851 352.2
[M+Na]+ 1212.8670 349.6
[M-H]- 1188.8705 336.7
[M+NH4]+ 1207.9116 345.0
[M+K]+ 1228.8410 327.1
[M+H-H2O]+ 1172.8751 312.6
[M+HCOO]- 1234.8760 344.0
[M+CH3COO]- 1248.8917 345.0
[M+Na-2H]- 1210.8525 356.8
[M]+ 1189.8773 355.0
[M]- 1189.8783 355.0
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

No patent data available for this compound.