CID 454493

Nsc634561

Structural Information

Molecular Formula
C37H48N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)[C@H]3CCC[C@@H]3C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C37H48N14O6/c1-48-18-22(12-26(48)34(54)42-10-8-30(38)39)46-36(56)28-14-20(16-50(28)3)44-32(52)24-6-5-7-25(24)33(53)45-21-15-29(51(4)17-21)37(57)47-23-13-27(49(2)19-23)35(55)43-11-9-31(40)41/h12-19,24-25H,5-11H2,1-4H3,(H3,38,39)(H3,40,41)(H,42,54)(H,43,55)(H,44,52)(H,45,53)(H,46,56)(H,47,57)/t24-,25-/m0/s1
InChIKey
WNHSSSGYPSNYGP-DQEYMECFSA-N
Compound name
(1S,2S)-1-N,2-N-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]cyclopentane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.3881 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.39538 282.0
[M+Na]+ 807.37732 286.2
[M-H]- 783.38082 283.9
[M+NH4]+ 802.42192 285.8
[M+K]+ 823.35126 295.4
[M+H-H2O]+ 767.38536 260.0
[M+HCOO]- 829.38630 285.4
[M+CH3COO]- 843.40195 287.3
[M+Na-2H]- 805.36277 297.7
[M]+ 784.38755 320.5
[M]- 784.38865 320.5
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.