CID 15942890

Desmosine

Structural Information

Molecular Formula
C24H40N5O8
SMILES
C1=C(C(=C(C=[N+]1CCCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N)CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1
InChIKey
VEVRNHHLCPGNDU-MUGJNUQGSA-O
Compound name
(2S)-2-amino-6-[4-[(4S)-4-amino-4-carboxybutyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridin-1-ium-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

509
References

9219
Patents

526.28766 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29494 192.0
[M+Na]+ 549.27688 203.5
[M+NH4]+ 544.32148 196.5
[M+K]+ 565.25082 197.4
[M-H]- 525.28038 202.0
[M+Na-2H]- 547.26233 202.9
[M]+ 526.28711 195.9
[M]- 526.28821 195.9
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

patents stripe