CID 6475933

Spongistatin 1

Structural Information

Molecular Formula
C63H95ClO21
SMILES
C[C@@H]1[C@@H]2CCC/C=C\[C@@H]3C[C@H](C[C@@]4(O3)C[C@@H](CC(O4)CC(=O)[C@H]([C@@H]([C@H](C(=C)C[C@@H]5C[C@@](C[C@@]6(O5)C[C@@H](CC(O6)CC(=O)O[C@@H]7[C@H](C([C@H]([C@@](O2)(C[C@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O
InChI
InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38+,39+,42-,43+,44+,45?,46?,47+,48+,49+,51+,52-,53+,55+,56+,57+,58?,59+,60+,61-,62-,63-/m0/s1
InChIKey
ICXJVZHDZFXYQC-CHADSGNHSA-N
Compound name
[(1R,3R,9R,10R,11R,14R,15S,17R,18S,19S,23Z,25S,27R,29R,31R,36S,37R,38S,41R,43R,49S)-37-acetyloxy-11-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

0
Patents

1222.6055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.6128 310.7
[M+Na]+ 1245.5947 308.0
[M-H]- 1221.5982 307.6
[M+NH4]+ 1240.6393 309.6
[M+K]+ 1261.5687 297.5
[M+H-H2O]+ 1205.6028 301.4
[M+HCOO]- 1267.6037 310.0
[M+CH3COO]- 1281.6194 312.0
[M+Na-2H]- 1243.5802 335.6
[M]+ 1222.6050 319.6
[M]- 1222.6060 319.6
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.