CID 131751075

Capsianside b

Structural Information

Molecular Formula
C76H124O33
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC/C(=C\CC/C(=C/CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)O)OC(=O)/C(=C/C(C/C(=C/CC/C(=C/CCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)O)/C)/C)O)/C)O
InChI
InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+
InChIKey
PRLBTECIKSGMOX-PPZRNWIWSA-N
Compound name
[2-[[6-[2-[(2Z,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1564.8025 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1565.8098 376.7
[M+Na]+ 1587.7917 374.4
[M-H]- 1563.7952 384.2
[M+NH4]+ 1582.8363 378.0
[M+K]+ 1603.7657 369.5
[M+H-H2O]+ 1547.7998 374.6
[M+HCOO]- 1609.8007 376.5
[M+CH3COO]- 1623.8164 376.8
[M+Na-2H]- 1585.7772 414.4
[M]+ 1564.8020 376.1
[M]- 1564.8030 376.1
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

No patent data available for this compound.