CID 5481645

Methyl 2-[(1s,2r,3r,4r,7s,11r,15r,16r,17r,18s,21s,22r,32r,35s)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate

Structural Information

Molecular Formula
C45H55NO22
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@@]([C@@H](C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
InChI
InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3/t19-,20+,26+,30+,31+,32-,33+,34-,35+,36-,41-,42-,43?,44+,45-/m0/s1
InChIKey
GSBZVVMZYQMZBG-DUUKEJRFSA-N
Compound name
methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22R,32R,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-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

961.3216 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.32888 273.5
[M+Na]+ 984.31082 273.5
[M-H]- 960.31432 272.5
[M+NH4]+ 979.35542 272.8
[M+K]+ 1000.2848 253.8
[M+H-H2O]+ 944.31886 260.9
[M+HCOO]- 1006.3198 274.0
[M+CH3COO]- 1020.3355 277.0
[M+Na-2H]- 982.29627 290.0
[M]+ 961.32105 279.8
[M]- 961.32215 279.8
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.