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 273.8
[M+Na]+ 779.33749 278.7
[M+NH4]+ 774.38209 275.9
[M+K]+ 795.31143 281.7
[M-H]- 755.34099 272.1
[M+Na-2H]- 777.32294 281.7
[M]+ 756.34772 274.5
[M]- 756.34882 274.5
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.