CID 445420

Latrunculin a

Structural Information

Molecular Formula
C22H31NO5S
SMILES
C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C
InChI
InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
InChIKey
DDVBPZROPPMBLW-IZGXTMSKSA-N
Compound name
(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

597
References

376
Patents

421.1923 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.19958 193.4
[M+Na]+ 444.18152 201.4
[M+NH4]+ 439.22612 199.9
[M+K]+ 460.15546 195.0
[M-H]- 420.18502 197.8
[M+Na-2H]- 442.16697 195.1
[M]+ 421.19175 195.8
[M]- 421.19285 195.8
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