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 238.7
[M+Na]+ 635.31252 239.5
[M-H]- 611.31602 240.6
[M+NH4]+ 630.35712 246.2
[M+K]+ 651.28646 241.8
[M+H-H2O]+ 595.32056 226.1
[M+HCOO]- 657.32150 232.9
[M+CH3COO]- 671.33715 265.8
[M+Na-2H]- 633.29797 242.3
[M]+ 612.32275 247.9
[M]- 612.32385 247.9
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.