CID 155802452

Dehydroradiosumin

Structural Information

Molecular Formula
C22H30N4O5
SMILES
CC(=O)N[C@H]1CC/C(=C/[C@@H](C(=O)O)NC(=O)[C@H](C=C2CC[C@H](C=C2)N)NC(=O)C)/C=C1
InChI
InChI=1S/C22H30N4O5/c1-13(27)24-18-9-5-16(6-10-18)12-20(22(30)31)26-21(29)19(25-14(2)28)11-15-3-7-17(23)8-4-15/h3,5,7,9,11-12,17-20H,4,6,8,10,23H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/b15-11?,16-12+/t17-,18+,19-,20-/m0/s1
InChIKey
ZKDJPRDXYUPPEK-OKBFBZOTSA-N
Compound name
(2S,3Z)-2-[[(2S)-2-acetamido-3-[(4R)-4-aminocyclohex-2-en-1-ylidene]propanoyl]amino]-3-[(4S)-4-acetamidocyclohex-2-en-1-ylidene]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.22162 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22890 202.7
[M+Na]+ 453.21084 199.6
[M-H]- 429.21434 205.0
[M+NH4]+ 448.25544 208.8
[M+K]+ 469.18478 197.8
[M+H-H2O]+ 413.21888 193.9
[M+HCOO]- 475.21982 216.7
[M+CH3COO]- 489.23547 237.0
[M+Na-2H]- 451.19629 195.4
[M]+ 430.22107 193.0
[M]- 430.22217 193.0
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.