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

literature stripe

Patent stripe

patents stripe