CID 463479

174740-48-8

Structural Information

Molecular Formula
C41H68N2O6
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)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C41H68N2O6/c1-26(2)27-16-21-41(36(49)42-24-12-10-8-9-11-13-33(46)43-29(25-44)35(47)48)23-22-39(6)28(34(27)41)14-15-31-38(5)19-18-32(45)37(3,4)30(38)17-20-40(31,39)7/h27-32,34,44-45H,1,8-25H2,2-7H3,(H,42,49)(H,43,46)(H,47,48)/t27-,28+,29-,30-,31+,32-,34+,38-,39+,40+,41-/m0/s1
InChIKey
RABABYNRHROYON-VZVRPCTASA-N
Compound name
(2S)-2-[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-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.50775 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.51503 259.9
[M+Na]+ 707.49697 255.7
[M-H]- 683.50047 255.2
[M+NH4]+ 702.54157 270.7
[M+K]+ 723.47091 251.6
[M+H-H2O]+ 667.50501 256.0
[M+HCOO]- 729.50595 251.5
[M+CH3COO]- 743.52160 280.8
[M+Na-2H]- 705.48242 252.4
[M]+ 684.50720 253.1
[M]- 684.50830 253.1
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.