CID 56293

Fibrostatin a

Structural Information

Molecular Formula
C18H19NO7S
SMILES
CC1=CC(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC
InChI
InChI=1S/C18H19NO7S/c1-8-4-13(21)10-5-14(26-3)11(17(23)15(10)16(8)22)6-27-7-12(18(24)25)19-9(2)20/h4-5,12,23H,6-7H2,1-3H3,(H,19,20)(H,24,25)/t12-/m0/s1
InChIKey
FDDCAZRCTMQKHP-LBPRGKRZSA-N
Compound name
(2R)-2-acetamido-3-[(1-hydroxy-3-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

393.08823 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09551 185.1
[M+Na]+ 416.07745 190.8
[M-H]- 392.08095 186.6
[M+NH4]+ 411.12205 196.2
[M+K]+ 432.05139 187.9
[M+H-H2O]+ 376.08549 178.6
[M+HCOO]- 438.08643 196.4
[M+CH3COO]- 452.10208 221.9
[M+Na-2H]- 414.06290 182.2
[M]+ 393.08768 191.1
[M]- 393.08878 191.1
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

patents stripe