CID 5481550

Triptonine a

Structural Information

Molecular Formula
C45H55NO21
SMILES
C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25C([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@H]([C@@H](C6=C(C=CC=N6)C(=O)OC[C@@]4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
InChI
InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32-37,57H,13-14,16-18H2,1-10H3/t19-,20-,21-,27+,30+,32+,33-,34+,35-,36+,37-,42-,43?,44+,45-/m0/s1
InChIKey
GHLDKPNDMMVFDQ-JXFXLGSKSA-N
Compound name
methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22S,32R,35S)-2,16,17,35-tetraacetyloxy-34-hydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-24-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

945.32666 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.33394 277.8
[M+Na]+ 968.31588 277.7
[M-H]- 944.31938 276.4
[M+NH4]+ 963.36048 277.0
[M+K]+ 984.28982 258.8
[M+H-H2O]+ 928.32392 264.7
[M+HCOO]- 990.32486 278.2
[M+CH3COO]- 1004.3405 281.1
[M+Na-2H]- 966.30133 293.7
[M]+ 945.32611 284.9
[M]- 945.32721 284.9
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.