CID 463484

150840-63-4

Structural Information

Molecular Formula
C42H69N3O6
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](CC(=O)N)C(=O)O
InChI
InChI=1S/C42H69N3O6/c1-26(2)27-16-21-42(37(51)44-24-12-10-8-9-11-13-34(48)45-29(36(49)50)25-33(43)47)23-22-40(6)28(35(27)42)14-15-31-39(5)19-18-32(46)38(3,4)30(39)17-20-41(31,40)7/h27-32,35,46H,1,8-25H2,2-7H3,(H2,43,47)(H,44,51)(H,45,48)(H,49,50)/t27-,28+,29-,30-,31+,32-,35+,39-,40+,41+,42-/m0/s1
InChIKey
NFZJXGXKDVNVRF-VPMAXIODSA-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]-4-amino-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.5186 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.52588 262.0
[M+Na]+ 734.50782 256.9
[M-H]- 710.51132 257.5
[M+NH4]+ 729.55242 271.5
[M+K]+ 750.48176 254.1
[M+H-H2O]+ 694.51586 258.7
[M+HCOO]- 756.51680 254.3
[M+CH3COO]- 770.53245 290.5
[M+Na-2H]- 732.49327 290.5
[M]+ 711.51805 254.6
[M]- 711.51915 254.6
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.