CID 171119975

Cucurbitacin c4

Structural Information

Molecular Formula
C31H50O8
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)OC)O)O
InChI
InChI=1S/C31H50O8/c1-26(2)17-9-11-20-28(5)14-19(33)25(30(7,38)22(35)13-24(39-8)27(3,4)37)29(28,6)15-23(36)31(20,16-32)18(17)10-12-21(26)34/h9,18-21,24-25,32-34,37-38H,10-16H2,1-8H3/t18-,19-,20+,21+,24-,25+,28+,29-,30+,31+/m1/s1
InChIKey
IKLHOAOHGAPKGH-GTPFPPHWSA-N
Compound name
(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3506 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.35788 230.1
[M+Na]+ 573.33982 232.4
[M-H]- 549.34332 226.5
[M+NH4]+ 568.38442 244.3
[M+K]+ 589.31376 230.3
[M+H-H2O]+ 533.34786 230.0
[M+HCOO]- 595.34880 225.0
[M+CH3COO]- 609.36445 247.1
[M+Na-2H]- 571.32527 230.8
[M]+ 550.35005 229.3
[M]- 550.35115 229.3
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.