CID 163170565

L-arginocholate

Structural Information

Molecular Formula
C30H52N4O6
SMILES
C[C@H](CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-22(27(39)40)5-4-12-33-28(31)32)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15H2,1-3H3,(H,34,38)(H,39,40)(H4,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1
InChIKey
VFJSXFXCQQBGTM-PUSGEFJRSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.3887 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.39598 229.1
[M+Na]+ 587.37792 224.6
[M-H]- 563.38142 225.3
[M+NH4]+ 582.42252 237.6
[M+K]+ 603.35186 223.0
[M+H-H2O]+ 547.38596 225.5
[M+HCOO]- 609.38690 229.0
[M+CH3COO]- 623.40255 265.3
[M+Na-2H]- 585.36337 221.3
[M]+ 564.38815 219.1
[M]- 564.38925 219.1
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.