CID 131752094

Kryptocapsin

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)C2(CC(CC2(C)C)O)C)\C)/C
InChI
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21-
InChIKey
ITZNDVRDABSNRE-JLPYQHGFSA-N
Compound name
(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

359
Patents

568.42804 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.435316 238.8
[M+Na]+ 591.417258 238.8
[M-H]- 567.420764 240.5
[M+NH4]+ 586.461863 250.3
[M+K]+ 607.391198 228.5
[M+H-H2O]+ 551.425300 235.3
[M+HCOO]- 613.426241 245.6
[M+CH3COO]- 627.441891 255.6
[M+Na-2H]- 589.402706 224.5
[M]+ 568.42749142 235.4
[M]- 568.42858858 235.4
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.