CID 126996

Deoxymethylspergualin

Structural Information

Molecular Formula
C18H39N7O3
SMILES
COC(C(=O)NCCCCNCCCN)NC(=O)CCCCCCN=C(N)N
InChI
InChI=1S/C18H39N7O3/c1-28-17(16(27)23-13-7-6-11-22-12-8-10-19)25-15(26)9-4-2-3-5-14-24-18(20)21/h17,22H,2-14,19H2,1H3,(H,23,27)(H,25,26)(H4,20,21,24)
InChIKey
HFNDGMJKLKYYRZ-UHFFFAOYSA-N
Compound name
N-[2-[4-(3-aminopropylamino)butylamino]-1-methoxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

63
Patents

401.31143 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.31871 196.6
[M+Na]+ 424.30065 193.2
[M-H]- 400.30415 194.7
[M+NH4]+ 419.34525 220.7
[M+K]+ 440.27459 193.3
[M+H-H2O]+ 384.30869 185.9
[M+HCOO]- 446.30963 217.2
[M+CH3COO]- 460.32528 245.4
[M+Na-2H]- 422.28610 192.8
[M]+ 401.31088 194.7
[M]- 401.31198 194.7
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