CID 10008657

736992-19-1

Structural Information

Molecular Formula
C30H45N9O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N)N
InChI
InChI=1S/C30H45N9O4/c31-16-8-7-14-23(26(33)40)37-29(43)25(19-21-12-5-2-6-13-21)39-28(42)24(15-9-17-36-30(34)35)38-27(41)22(32)18-20-10-3-1-4-11-20/h1-6,10-13,22-25H,7-9,14-19,31-32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
InChIKey
UEADSLOWOVCODN-JBXUNAHCSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

595.35944 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.36672 245.9
[M+Na]+ 618.34866 247.6
[M-H]- 594.35216 246.9
[M+NH4]+ 613.39326 249.3
[M+K]+ 634.32260 247.4
[M+H-H2O]+ 578.35670 225.2
[M+HCOO]- 640.35764 250.2
[M+CH3COO]- 654.37329 286.0
[M+Na-2H]- 616.33411 284.3
[M]+ 595.35889 288.5
[M]- 595.35999 288.5
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

patents stripe