CID 482551

(4as,6as,6br,10s,12ar)-10-[5-(3-methoxycarbonyl-propylcarbamoyl)-pentanoylamino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2h-picene-4a-carboxylic acid methyl ester

Structural Information

Molecular Formula
C42H68N2O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)NC(=O)CCCCC(=O)NCCCC(=O)OC
InChI
InChI=1S/C42H68N2O6/c1-37(2)22-24-42(36(48)50-9)25-23-40(6)28(29(42)27-37)16-17-31-39(5)20-19-32(38(3,4)30(39)18-21-41(31,40)7)44-34(46)14-11-10-13-33(45)43-26-12-15-35(47)49-8/h16,29-32H,10-15,17-27H2,1-9H3,(H,43,45)(H,44,46)/t29?,30?,31?,32-,39-,40+,41+,42-/m0/s1
InChIKey
ASGPYUKDMCFJCS-WTZGTDNUSA-N
Compound name
methyl (4aS,6aS,6bR,10S,12aR)-10-[[6-[(4-methoxy-4-oxobutyl)amino]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

696.50775 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.51503 257.4
[M+Na]+ 719.49697 255.6
[M-H]- 695.50047 256.4
[M+NH4]+ 714.54157 269.7
[M+K]+ 735.47091 253.7
[M+H-H2O]+ 679.50501 248.8
[M+HCOO]- 741.50595 253.2
[M+CH3COO]- 755.52160 285.9
[M+Na-2H]- 717.48242 254.5
[M]+ 696.50720 255.8
[M]- 696.50830 255.8
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

No patent data available for this compound.