CID 462402

Tpc-a

Structural Information

Molecular Formula
C40H48N6O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C
InChI
InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23-,24+,30-,31+,32+/m0/s1
InChIKey
VXVGFMUNENQGFW-CRSALWQCSA-N
Compound name
(1R,4S,7S,10S,13R,16R)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

45
Patents

756.34827 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.35555 297.3
[M+Na]+ 779.33749 303.6
[M-H]- 755.34099 284.4
[M+NH4]+ 774.38209 294.0
[M+K]+ 795.31143 273.5
[M+H-H2O]+ 739.34553 269.5
[M+HCOO]- 801.34647 294.7
[M+CH3COO]- 815.36212 297.0
[M+Na-2H]- 777.32294 290.0
[M]+ 756.34772 304.0
[M]- 756.34882 304.0
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.