CID 441818

Cucurbitacin h

Structural Information

Molecular Formula
C30H46O8
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O
InChI
InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1
InChIKey
ABNDMUIXCBUBLO-REQJDAJISA-N
Compound name
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

534.3193 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 223.0
[M+Na]+ 557.30852 226.8
[M-H]- 533.31202 220.0
[M+NH4]+ 552.35312 238.0
[M+K]+ 573.28246 224.4
[M+H-H2O]+ 517.31656 223.6
[M+HCOO]- 579.31750 218.3
[M+CH3COO]- 593.33315 245.3
[M+Na-2H]- 555.29397 223.9
[M]+ 534.31875 221.7
[M]- 534.31985 221.7
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