CID 129908585

Pentamiric procyanidin a

Structural Information

Molecular Formula
C75H60O30
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C(C(=CC(=C56)O)O)C7C(C(OC8=C9C(=CC(=C78)O)C1C(C(O9)(OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C75H60O30/c76-28-16-42(88)52-50(17-28)104-75(27-5-10-35(81)41(87)15-27)74(99)51(52)30-19-43(89)58-61(64(98)68(103-73(58)70(30)105-75)26-4-9-34(80)40(86)14-26)57-48(94)22-47(93)56-60(63(97)67(102-72(56)57)25-3-8-33(79)39(85)13-25)55-46(92)21-45(91)54-59(62(96)66(101-71(54)55)24-2-7-32(78)38(84)12-24)53-44(90)20-36(82)29-18-49(95)65(100-69(29)53)23-1-6-31(77)37(83)11-23/h1-17,19-22,49,51,59-68,74,76-99H,18H2
InChIKey
RELIVCONKODNGI-UHFFFAOYSA-N
Compound name
8,13-bis(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-9,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,10,15,17,19-hexaene-4,7,17,19,21-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

1440.3169 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1441.3242 317.8
[M+Na]+ 1463.3061 334.3
[M-H]- 1439.3096 325.2
[M+NH4]+ 1458.3507 326.5
[M+K]+ 1479.2801 324.1
[M+H-H2O]+ 1423.3142 322.4
[M+HCOO]- 1485.3151 326.2
[M+CH3COO]- 1499.3308 327.1
[M+Na-2H]- 1461.2916 346.5
[M]+ 1440.3164 350.0
[M]- 1440.3174 350.0
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