CID 86296257

Cn-105

Structural Information

Molecular Formula
C28H55N15O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)C
InChI
InChI=1S/C28H55N15O7/c1-14(2)20(39-15(3)45)25(50)43-19(13-44)24(49)42-18(9-6-12-38-28(34)35)23(48)41-17(8-5-11-37-27(32)33)22(47)40-16(21(29)46)7-4-10-36-26(30)31/h14,16-20,44H,4-13H2,1-3H3,(H2,29,46)(H,39,45)(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38)/t16-,17-,18-,19-,20-/m0/s1
InChIKey
ZPSIKZCGZCSUNF-HVTWWXFQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

713.4409 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.448176 256.0
[M+Na]+ 736.430118 248.5
[M-H]- 712.433624 257.5
[M+NH4]+ 731.474723 256.5
[M+K]+ 752.404058 254.9
[M+H-H2O]+ 696.438160 235.9
[M+HCOO]- 758.439101 256.7
[M+CH3COO]- 772.454751 259.2
[M+Na-2H]- 734.415566 303.0
[M]+ 713.44035142 290.3
[M]- 713.44144858 290.3
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