CID 202542

Anthelvencin a

Structural Information

Molecular Formula
C19H25N9O3
SMILES
CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2)NC(=O)[C@@H]3CCC(=N3)N
InChI
InChI=1S/C19H25N9O3/c1-28-9-11(7-14(28)19(31)23-5-4-15(20)21)26-18(30)13-6-10(8-24-13)25-17(29)12-2-3-16(22)27-12/h6-9,12,24H,2-5H2,1H3,(H3,20,21)(H2,22,27)(H,23,31)(H,25,29)(H,26,30)/t12-/m0/s1
InChIKey
ZKNZAWGJQIYHNE-LBPRGKRZSA-N
Compound name
4-[[4-[[(2S)-5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminopropyl)-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

427.20804 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21532 193.3
[M+Na]+ 450.19726 194.8
[M-H]- 426.20076 200.1
[M+NH4]+ 445.24186 201.1
[M+K]+ 466.17120 192.8
[M+H-H2O]+ 410.20530 182.9
[M+HCOO]- 472.20624 216.6
[M+CH3COO]- 486.22189 239.6
[M+Na-2H]- 448.18271 190.2
[M]+ 427.20749 188.6
[M]- 427.20859 188.6
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