CID 438228

Nsc626667

Structural Information

Molecular Formula
C42H32O16S4
SMILES
CC1=C(C(=C2C3=C4C5=C6C(=C13)C(=C(C(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)CSCC(=O)O)O)C2=O)O)CSCC(=O)O)O)O)CSCC(=O)O)C)O)CSCC(=O)O
InChI
InChI=1S/C42H32O16S4/c1-11-13(3-59-7-17(43)44)35(51)31-23-21(11)22-12(2)14(4-60-8-18(45)46)36(52)32-24(22)26-25(23)27-29(37(53)15(5-61-9-19(47)48)39(55)33(27)41(31)57)30-28(26)34(42(32)58)40(56)16(38(30)54)6-62-10-20(49)50/h51-56H,3-10H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
UCFVETBCGZWIMY-UHFFFAOYSA-N
Compound name
2-[[12,17,23-tris(carboxymethylsulfanylmethyl)-7,11,13,16,18,22-hexahydroxy-5,24-dimethyl-9,20-dioxo-6-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaenyl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.0573 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.06458 283.5
[M+Na]+ 943.04652 297.0
[M-H]- 919.05002 288.0
[M+NH4]+ 938.09112 290.9
[M+K]+ 959.02046 284.4
[M+H-H2O]+ 903.05456 280.8
[M+HCOO]- 965.05550 291.6
[M+CH3COO]- 979.07115 293.8
[M+Na-2H]- 941.03197 302.1
[M]+ 920.05675 323.6
[M]- 920.05785 323.6
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.