CID 5281321

Cucurbitacin i

Structural Information

Molecular Formula
C30H42O7
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI
InChI=1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
InChIKey
NISPVUDLMHQFRQ-MKIKIEMVSA-N
Compound name
(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

122
References

913
Patents

514.293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.30028 219.2
[M+Na]+ 537.28222 225.3
[M-H]- 513.28572 218.4
[M+NH4]+ 532.32682 236.0
[M+K]+ 553.25616 221.1
[M+H-H2O]+ 497.29026 218.5
[M+HCOO]- 559.29120 218.7
[M+CH3COO]- 573.30685 242.1
[M+Na-2H]- 535.26767 221.4
[M]+ 514.29245 219.2
[M]- 514.29355 219.2
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