CID 365167

N-(3-amino-3-imino-propyl)-4-[[4-[[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxamide

Structural Information

Molecular Formula
C31H40N14O5
SMILES
CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C31H40N14O5/c1-42-13-17(9-21(42)27(46)36-7-5-25(32)33)38-29(48)23-11-19(15-44(23)3)40-31(50)41-20-12-24(45(4)16-20)30(49)39-18-10-22(43(2)14-18)28(47)37-8-6-26(34)35/h9-16H,5-8H2,1-4H3,(H3,32,33)(H3,34,35)(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H2,40,41,50)
InChIKey
NMMXOSZAPLRCJB-UHFFFAOYSA-N
Compound name
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

688.3306 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.33788 268.3
[M+Na]+ 711.31982 272.6
[M-H]- 687.32332 268.3
[M+NH4]+ 706.36442 271.7
[M+K]+ 727.29376 279.2
[M+H-H2O]+ 671.32786 247.0
[M+HCOO]- 733.32880 271.7
[M+CH3COO]- 747.34445 274.1
[M+Na-2H]- 709.30527 285.1
[M]+ 688.33005 306.7
[M]- 688.33115 306.7
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

patents stripe