CID 56296

Fibrostatin c

Structural Information

Molecular Formula
C18H19NO8S
SMILES
CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O
InChI
InChI=1S/C18H19NO8S/c1-8(20)19-11(18(24)25)7-28-6-10-13(26-2)4-9-15(17(10)23)12(21)5-14(27-3)16(9)22/h4-5,11,23H,6-7H2,1-3H3,(H,19,20)(H,24,25)/t11-/m0/s1
InChIKey
PBMJDDQAEYEYKK-NSHDSACASA-N
Compound name
(2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

26
Patents

409.08313 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09041 187.4
[M+Na]+ 432.07235 192.7
[M-H]- 408.07585 188.8
[M+NH4]+ 427.11695 197.6
[M+K]+ 448.04629 190.6
[M+H-H2O]+ 392.08039 180.6
[M+HCOO]- 454.08133 198.9
[M+CH3COO]- 468.09698 224.2
[M+Na-2H]- 430.05780 184.9
[M]+ 409.08258 194.8
[M]- 409.08368 194.8
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