CID 16185747

Yrbmkgmwalndrf-nargymrgsa-n

Structural Information

Molecular Formula
C56H38O32
SMILES
C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]4[C@@H]5[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,20,22,31,48-51,57-77H,3,8H2/t20-,22+,31-,48+,49+,50-,51-/m0/s1
InChIKey
YRBMKGMWALNDRF-NARGYMRGSA-N
Compound name
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

1222.1346 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.141876 308.1
[M+Na]+ 1245.123818 323.4
[M-H]- 1221.127324 311.1
[M+NH4]+ 1240.168423 313.7
[M+K]+ 1261.097758 302.7
[M+H-H2O]+ 1205.131860 305.4
[M+HCOO]- 1267.132801 313.8
[M+CH3COO]- 1281.148451 315.1
[M+Na-2H]- 1243.109266 327.3
[M]+ 1222.13405142 327.8
[M]- 1222.13514858 327.8
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.