CID 71576543

Ciraparantag

Structural Information

Molecular Formula
C22H48N12O2
SMILES
C1CN(CCN1CCCNC(=O)[C@H](CCCN=C(N)N)N)CCCNC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1
InChIKey
HRDUUSCYRPOMSO-ROUUACIJSA-N
Compound name
(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

85
Patents

512.40234 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.40962 212.1
[M+Na]+ 535.39156 205.3
[M-H]- 511.39506 211.1
[M+NH4]+ 530.43616 212.6
[M+K]+ 551.36550 207.0
[M+H-H2O]+ 495.39960 199.8
[M+HCOO]- 557.40054 230.7
[M+CH3COO]- 571.41619 275.6
[M+Na-2H]- 533.37701 260.6
[M]+ 512.40179 256.0
[M]- 512.40289 256.0
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.