CID 441822

Cucurbitacin p

Structural Information

Molecular Formula
C30H48O7
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O
InChI
InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
InChIKey
VVBWBGOEAVGFTN-SYJGCRHZSA-N
Compound name
(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-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

39
Patents

520.34 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.34728 223.8
[M+Na]+ 543.32922 228.0
[M-H]- 519.33272 220.9
[M+NH4]+ 538.37382 239.7
[M+K]+ 559.30316 224.4
[M+H-H2O]+ 503.33726 223.6
[M+HCOO]- 565.33820 219.8
[M+CH3COO]- 579.35385 242.6
[M+Na-2H]- 541.31467 224.7
[M]+ 520.33945 222.2
[M]- 520.34055 222.2
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