CID 164470

Cyclothialidine

Structural Information

Molecular Formula
C26H35N5O12S
SMILES
CC1=C2C(=C(C=C1O)O)CSC[C@H](NC(=O)[C@H](COC2=O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H](CO)N)O)C(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/t11-,13-,14-,15-,16+,20-/m0/s1
InChIKey
HMHQWJDFNVJCHA-BTZKOOKSSA-N
Compound name
(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-amino-3-hydroxypropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

647
Patents

641.2003 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.20758 241.9
[M+Na]+ 664.18952 246.4
[M+NH4]+ 659.23412 245.0
[M+K]+ 680.16346 244.0
[M-H]- 640.19302 237.9
[M+Na-2H]- 662.17497 259.3
[M]+ 641.19975 243.1
[M]- 641.20085 243.1
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