CID 497890

Fsr-nh2

Structural Information

Molecular Formula
C18H29N7O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N
InChI
InChI=1S/C18H29N7O4/c19-12(9-11-5-2-1-3-6-11)16(28)25-14(10-26)17(29)24-13(15(20)27)7-4-8-23-18(21)22/h1-3,5-6,12-14,26H,4,7-10,19H2,(H2,20,27)(H,24,29)(H,25,28)(H4,21,22,23)/t12-,13-,14-/m0/s1
InChIKey
CCWRWSKMNSZTDU-IHRRRGAJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.2281 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.23538 196.2
[M+Na]+ 430.21732 192.9
[M-H]- 406.22082 196.4
[M+NH4]+ 425.26192 202.3
[M+K]+ 446.19126 194.0
[M+H-H2O]+ 390.22536 185.7
[M+HCOO]- 452.22630 216.8
[M+CH3COO]- 466.24195 243.6
[M+Na-2H]- 428.20277 190.4
[M]+ 407.22755 188.3
[M]- 407.22865 188.3
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

No patent data available for this compound.