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 303.1
[M+Na]+ 821.34802 309.1
[M-H]- 797.35152 291.1
[M+NH4]+ 816.39262 299.9
[M+K]+ 837.32196 278.1
[M+H-H2O]+ 781.35606 275.1
[M+HCOO]- 843.35700 300.5
[M+CH3COO]- 857.37265 302.7
[M+Na-2H]- 819.33347 296.3
[M]+ 798.35825 311.2
[M]- 798.35935 311.2
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.