CID 3002143

Helvolic acid

Structural Information

Molecular Formula
C33H44O8
SMILES
C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1
InChIKey
MDFZYGLOIJNNRM-OAJDADRGSA-N
Compound name
(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

187
Patents

568.3036 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.31088 227.0
[M+Na]+ 591.29282 229.8
[M-H]- 567.29632 228.3
[M+NH4]+ 586.33742 240.8
[M+K]+ 607.26676 226.8
[M+H-H2O]+ 551.30086 224.4
[M+HCOO]- 613.30180 228.3
[M+CH3COO]- 627.31745 258.4
[M+Na-2H]- 589.27827 219.3
[M]+ 568.30305 228.2
[M]- 568.30415 228.2
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