CID 188870

114355-42-9

Structural Information

Molecular Formula
C30H49N11O5
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCN[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C30H49N11O5/c31-12-6-11-23(29(46)41-27(44)21(32)9-7-15-38-30(34)35)36-13-4-1-5-14-37-28(45)24(17-25(33)42)40-26(43)16-19-18-39-22-10-3-2-8-20(19)22/h2-3,8,10,18,21,23-24,36,39H,1,4-7,9,11-17,31-32H2,(H2,33,42)(H,37,45)(H,40,43)(H4,34,35,38)(H,41,44,46)/t21-,23-,24-/m0/s1
InChIKey
QOUVKIFMJYJDTK-XWGVYQGASA-N
Compound name
(2S)-N-[5-[[(2S)-5-amino-1-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-1-oxopentan-2-yl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.3918 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.39908 249.1
[M+Na]+ 666.38102 248.9
[M-H]- 642.38452 248.3
[M+NH4]+ 661.42562 251.4
[M+K]+ 682.35496 253.4
[M+H-H2O]+ 626.38906 228.9
[M+HCOO]- 688.39000 252.1
[M+CH3COO]- 702.40565 294.9
[M+Na-2H]- 664.36647 282.8
[M]+ 643.39125 287.1
[M]- 643.39235 287.1
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.