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

literature stripe

Patent stripe

patents stripe