CID 373833

Nsc650796

Structural Information

Molecular Formula
C40H40O12S4
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)CSCC(=O)O)CC5=C(C1=CC(=C5)CSCC(=O)O)O)O)CSCC(=O)O)CSCC(=O)O
InChI
InChI=1S/C40H40O12S4/c41-33(42)17-53-13-21-1-25-9-27-3-22(14-54-18-34(43)44)4-29(38(27)50)11-30-7-24(16-56-20-36(47)48)8-32(40(30)52)12-31-6-23(15-55-19-35(45)46)5-28(39(31)51)10-26(2-21)37(25)49/h1-8,49-52H,9-20H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
SAJBEQRPUQAAGE-UHFFFAOYSA-N
Compound name
2-[[11,17,23-tris(carboxymethylsulfanylmethyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.14026 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.14754 266.5
[M+Na]+ 863.12948 279.5
[M-H]- 839.13298 268.5
[M+NH4]+ 858.17408 272.1
[M+K]+ 879.10342 262.2
[M+H-H2O]+ 823.13752 251.0
[M+HCOO]- 885.13846 273.1
[M+CH3COO]- 899.15411 275.9
[M+Na-2H]- 861.11493 283.3
[M]+ 840.13971 302.9
[M]- 840.14081 302.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.