CID 131752311

Calamin

Structural Information

Molecular Formula
C27H36O10
SMILES
C[C@@]12CCC3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)C([C@]3(C)[C@H](CC(=O)OC)O)C(C)(C)O)O)C
InChI
InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1
InChIKey
DQSNUOLMAKKASD-KUNOYEQWSA-N
Compound name
methyl (3S)-3-[(1R,2S,3R,6R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

520.23083 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.23811 211.7
[M+Na]+ 543.22005 219.6
[M+NH4]+ 538.26465 220.8
[M+K]+ 559.19399 215.4
[M-H]- 519.22355 221.7
[M+Na-2H]- 541.20550 215.6
[M]+ 520.23028 217.3
[M]- 520.23138 217.3
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