CID 171119973

Cucurbitacin c2

Structural Information

Molecular Formula
C30H48O8
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)O)O)O
InChI
InChI=1S/C30H48O8/c1-25(2)16-8-10-19-27(5)13-18(32)24(29(7,38)22(35)12-21(34)26(3,4)37)28(27,6)14-23(36)30(19,15-31)17(16)9-11-20(25)33/h8,17-21,24,31-34,37-38H,9-15H2,1-7H3/t17-,18-,19+,20+,21+,24+,27+,28-,29+,30+/m1/s1
InChIKey
JOVXVBNVAXTGJN-BMENCFHESA-N
Compound name
(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-17-[(2R,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-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

536.3349 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.34218 227.4
[M+Na]+ 559.32412 229.8
[M-H]- 535.32762 222.7
[M+NH4]+ 554.36872 241.5
[M+K]+ 575.29806 227.2
[M+H-H2O]+ 519.33216 227.8
[M+HCOO]- 581.33310 221.1
[M+CH3COO]- 595.34875 242.7
[M+Na-2H]- 557.30957 228.1
[M]+ 536.33435 224.7
[M]- 536.33545 224.7
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.