CID 461535

Schembl18014671

Structural Information

Molecular Formula
C60H98O27
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(OC(C4OC5C(C(C(C(O5)CO)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)C(=O)O)O)CO)O)O)C)O)O)O)O)O
InChI
InChI=1S/C60H98O27/c1-23-32(64)36(68)40(72)49(78-23)85-45-38(70)33(65)24(2)79-51(45)86-46-39(71)35(67)26(21-62)81-52(46)83-43-42(74)44(48(75)76)84-53(47(43)87-50-41(73)37(69)34(66)25(20-61)80-50)82-31-12-13-56(7)27(55(31,5)6)10-14-57(8)28(56)11-15-60-29-18-54(3,4)16-17-59(29,22-77-60)30(63)19-58(57,60)9/h23-47,49-53,61-74H,10-22H2,1-9H3,(H,75,76)
InChIKey
RWLZTGLJADGUSM-UHFFFAOYSA-N
Compound name
4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1250.6295 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.6368 358.4
[M+Na]+ 1273.6187 360.2
[M-H]- 1249.6222 356.3
[M+NH4]+ 1268.6633 359.1
[M+K]+ 1289.5927 355.4
[M+H-H2O]+ 1233.6268 361.3
[M+HCOO]- 1295.6277 358.3
[M+CH3COO]- 1309.6434 359.1
[M+Na-2H]- 1271.6042 383.2
[M]+ 1250.6290 359.8
[M]- 1250.6300 359.8
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.