CID 127140

Bzbana

Structural Information

Molecular Formula
C30H39N9O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C30H39N9O4/c31-28(32)35-16-6-12-24(26(40)37-23-15-14-21-10-4-5-11-22(21)18-23)38-27(41)25(13-7-17-36-29(33)34)39-30(42)43-19-20-8-2-1-3-9-20/h1-5,8-11,14-15,18,24-25H,6-7,12-13,16-17,19H2,(H,37,40)(H,38,41)(H,39,42)(H4,31,32,35)(H4,33,34,36)/t24-,25-/m0/s1
InChIKey
QOCSAYREMKOPJF-DQEYMECFSA-N
Compound name
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

589.3125 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.31978 232.0
[M+Na]+ 612.30172 226.1
[M-H]- 588.30522 237.4
[M+NH4]+ 607.34632 232.2
[M+K]+ 628.27566 227.3
[M+H-H2O]+ 572.30976 219.6
[M+HCOO]- 634.31070 254.5
[M+CH3COO]- 648.32635 284.6
[M+Na-2H]- 610.28717 276.8
[M]+ 589.31195 227.1
[M]- 589.31305 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe