CID 16130419

Hirtellin e

Structural Information

Molecular Formula
C68H50O44
SMILES
C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C68H50O44/c69-13-35-47(88)55(107-59(93)15-1-23(70)39(80)24(71)2-15)57(67(104-35)111-61(95)17-5-27(74)41(82)28(75)6-17)109-65(99)21-11-32(79)45(86)50(91)52(21)103-34-12-22-53(51(92)46(34)87)102-33-8-18(7-29(76)42(33)83)62(96)112-68-58(110-66(22)100)56(108-60(94)16-3-25(72)40(81)26(73)4-16)54-36(105-68)14-101-63(97)19-9-30(77)43(84)48(89)37(19)38-20(64(98)106-54)10-31(78)44(85)49(38)90/h1-12,35-36,47,54-58,67-92H,13-14H2/t35-,36-,47-,54-,55+,56+,57-,58-,67+,68+/m1/s1
InChIKey
GSGRIXBELKZTGO-SHIPKOKOSA-N
Compound name
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1570.1675 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1571.1748 352.0
[M+Na]+ 1593.1567 365.8
[M-H]- 1569.1602 364.0
[M+NH4]+ 1588.2013 358.9
[M+K]+ 1609.1307 347.3
[M+H-H2O]+ 1553.1648 349.0
[M+HCOO]- 1615.1657 357.7
[M+CH3COO]- 1629.1814 357.8
[M+Na-2H]- 1591.1422 378.2
[M]+ 1570.1670 369.1
[M]- 1570.1680 369.1
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.