CID 16174383

Camelliin a

Structural Information

Molecular Formula
C68H48O44
SMILES
C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)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/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)32-14(62(95)107-53)4-23(72)39(79)46(32)86)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-15(5-24(73)42(82)49(35)89)63(96)108-54-30(11-103-61(18)94)106-68(101)58-56(54)110-64(97)16-6-25(74)40(80)47(87)33(16)34-17(65(98)111-58)7-26(75)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2
InChIKey
YFWMLIOLXYBPOE-UHFFFAOYSA-N
Compound name
[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1568.1519 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1569.1592 372.2
[M+Na]+ 1591.1411 377.0
[M+NH4]+ 1586.1857 376.1
[M+K]+ 1607.1151 373.7
[M-H]- 1567.1446 375.2
[M+Na-2H]- 1589.1266 393.8
[M]+ 1568.1514 376.2
[M]- 1568.1524 376.2
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