CID 456503

Dimethylcarbamate prodrug

Structural Information

Molecular Formula
C55H90N10O18
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)OC(=O)NCCN(C)C)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C55H90N10O18/c1-7-29(2)24-30(3)14-12-10-8-9-11-13-15-41(72)58-35-26-39(70)50(77)62-52(79)45-37(68)20-22-64(45)54(81)43(38(69)27-40(56)71)60-51(78)44(47(74)46(73)32-16-18-34(19-17-32)83-55(82)57-21-23-63(5)6)61-49(76)36-25-33(67)28-65(36)53(80)42(31(4)66)59-48(35)75/h16-19,29-31,33,35-39,42-47,50,66-70,73-74,77H,7-15,20-28H2,1-6H3,(H2,56,71)(H,57,82)(H,58,72)(H,59,75)(H,60,78)(H,61,76)(H,62,79)/t29?,30?,31-,33-,35+,36+,37+,38-,39-,42+,43+,44+,45+,46+,47+,50-/m1/s1
InChIKey
OOBYGKSTJULLNT-UKYOTMQZSA-N
Compound name
[4-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1178.6434 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.6507 330.4
[M+Na]+ 1201.6326 326.7
[M-H]- 1177.6361 325.4
[M+NH4]+ 1196.6772 326.7
[M+K]+ 1217.6066 316.7
[M+H-H2O]+ 1161.6407 298.5
[M+HCOO]- 1223.6416 325.8
[M+CH3COO]- 1237.6573 327.1
[M+Na-2H]- 1199.6181 341.9
[M]+ 1178.6429 336.3
[M]- 1178.6439 336.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.