CID 463494

174740-56-8

Structural Information

Molecular Formula
C42H70N2O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)NCC(CC(=O)O)O
InChI
InChI=1S/C42H70N2O6/c1-27(2)29-16-21-42(37(50)43-24-12-10-8-9-11-13-34(47)44-26-28(45)25-35(48)49)23-22-40(6)30(36(29)42)14-15-32-39(5)19-18-33(46)38(3,4)31(39)17-20-41(32,40)7/h28-33,36,45-46H,1,8-26H2,2-7H3,(H,43,50)(H,44,47)(H,48,49)/t28?,29-,30+,31-,32+,33-,36+,39-,40+,41+,42-/m0/s1
InChIKey
AYOCYBPDYPSXIV-OKZCBTSDSA-N
Compound name
4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.5234 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.53068 263.4
[M+Na]+ 721.51262 258.7
[M-H]- 697.51612 258.4
[M+NH4]+ 716.55722 273.5
[M+K]+ 737.48656 254.5
[M+H-H2O]+ 681.52066 259.3
[M+HCOO]- 743.52160 254.6
[M+CH3COO]- 757.53725 283.4
[M+Na-2H]- 719.49807 255.4
[M]+ 698.52285 256.8
[M]- 698.52395 256.8
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.