CID 16130317

Camelliin b

Structural Information

Molecular Formula
C75H52O48
SMILES
C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C(C6OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C(C(=C3)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-70(107)21-11-36(51(95)55(99)42(21)41-20(71(108)118-61)8-32(84)48(92)54(41)98)114-60-24(10-34(86)50(94)58(60)102)74(111)123-75-65(122-68(105)18-5-29(81)46(90)30(82)6-18)64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75)15-113-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)120-63)12-37(52(96)56(43)100)115-59-23(73(110)116-38)9-33(85)49(93)57(59)101/h1-13,35,38-39,61-65,75,77-102H,14-15H2
InChIKey
WASNQMYMYFXZHF-UHFFFAOYSA-N
Compound name
[38-formyl-4,5,6,21,22,23,26,27,31,32,33,45,46,47,50,51,57-heptadecahydroxy-9,18,36,42,54,60-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,41,55,61,62-nonaoxadecacyclo[38.11.6.414,28.111,15.03,8.019,24.030,35.043,48.049,53.025,59]dohexaconta-1(51),3,5,7,19,21,23,25,27,30,32,34,43,45,47,49,52,58-octadecaen-39-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

1720.1628 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1721.1701 320.7
[M+Na]+ 1743.1520 337.3
[M-H]- 1719.1555 331.0
[M+NH4]+ 1738.1966 328.1
[M+K]+ 1759.1260 318.3
[M+H-H2O]+ 1703.1601 320.0
[M+HCOO]- 1765.1610 327.6
[M+CH3COO]- 1779.1767 328.0
[M+Na-2H]- 1741.1375 342.6
[M]+ 1720.1623 337.2
[M]- 1720.1633 337.2
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.