CID 329497

Acetyl ester of tpc-a

Structural Information

Molecular Formula
C42H50N6O10
SMILES
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC(=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
InChI
InChI=1S/C42H50N6O10/c1-23-37(50)44-24(2)40(53)46(5)32(19-27-9-14-30(56-8)15-10-27)39(52)45-25(3)41(54)48(7)34-20-28-11-16-31(17-12-28)58-36-22-29(13-18-35(36)57-26(4)49)21-33(38(51)43-23)47(6)42(34)55/h9-18,22-25,32-34H,19-21H2,1-8H3,(H,43,51)(H,44,50)(H,45,52)
InChIKey
NQHZPMAGMUQTJO-UHFFFAOYSA-N
Compound name
[10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.3588 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.36608 280.4
[M+Na]+ 821.34802 285.4
[M+NH4]+ 816.39262 282.7
[M+K]+ 837.32196 288.3
[M-H]- 797.35152 279.1
[M+Na-2H]- 819.33347 289.4
[M]+ 798.35825 281.5
[M]- 798.35935 281.5
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.