CID 171662250

Rjiilyscemgjae-kcdrtpkxsa-n

Structural Information

Molecular Formula
C34H48N2O6S
SMILES
CC1=C2[C@@H](C=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O)NC6(COC6)C(=O)OC)C)C)C)C)S
InChI
InChI=1S/C34H48N2O6S/c1-19-25-20(14-21(37)26(19)38)31(4)11-13-33(6)24-16-30(3,35-28(40)36-34(17-42-18-34)27(39)41-7)10-8-29(24,2)9-12-32(33,5)23(31)15-22(25)43/h14-15,22,24,37-38,43H,8-13,16-18H2,1-7H3,(H2,35,36,40)/t22-,24-,29-,30-,31+,32-,33+/m1/s1
InChIKey
RJIILYSCEMGJAE-KCDRTPKXSA-N
Compound name
methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3233 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33058 235.6
[M+Na]+ 635.31252 236.5
[M+NH4]+ 630.35712 244.3
[M+K]+ 651.28646 222.2
[M-H]- 611.31602 236.0
[M+Na-2H]- 633.29797 239.1
[M]+ 612.32275 235.8
[M]- 612.32385 235.8
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.