PubChemLite - Sanguiin h11 (C41H28O27)

Structural Information

Molecular Formula

SMILES

C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C(C(=C6OC8=CC(=CC(=C8O)O)C(=O)O)O)O)O

InChI

InChI=1S/C41H28O27/c42-11-1-7(36(56)57)2-15(22(11)46)64-33-21-20(29(53)30(54)31(33)55)19-8(3-12(43)25(49)28(19)52)37(58)63-6-16-32(66-40(21)61)34-35(41(62)65-16)68-39(60)10-5-14(45)24(48)27(51)18(10)17-9(38(59)67-34)4-13(44)23(47)26(17)50/h1-5,16,32,34-35,41-55,62H,6H2,(H,56,57)

InChIKey

KGFYOSJVKULAKR-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-5-[(7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl)oxy]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	953.08908	298.0
[M+Na]+	975.07102	305.9
[M-H]-	951.07452	298.3
[M+NH4]+	970.11562	301.0
[M+K]+	991.04496	291.1
[M+H-H2O]+	935.07906	291.2
[M+HCOO]-	997.08000	301.4
[M+CH3COO]-	1011.0957	303.6
[M+Na-2H]-	973.05647	318.8
[M]+	952.08125	313.6
[M]-	952.08235	313.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.08908

298.0

[M+Na]+

975.07102

305.9

[M-H]-

951.07452

298.3

[M+NH4]+

970.11562

301.0

[M+K]+

991.04496

291.1

[M+H-H2O]+

935.07906

291.2

[M+HCOO]-

997.08000

301.4

[M+CH3COO]-

1011.0957

303.6

[M+Na-2H]-

973.05647

318.8

[M]+

952.08125

313.6

[M]-

952.08235

313.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sanguiin h11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe