CID 492974

Grgesp

Structural Information

Molecular Formula
C23H39N9O10
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChI
InChI=1S/C23H39N9O10/c24-9-16(34)29-12(3-1-7-27-23(25)26)19(38)28-10-17(35)30-13(5-6-18(36)37)20(39)31-14(11-33)21(40)32-8-2-4-15(32)22(41)42/h12-15,33H,1-11,24H2,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)/t12-,13-,14-,15-/m0/s1
InChIKey
AGOOUZZBQZNYCU-AJNGGQMLSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

341
Patents

601.282 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28928 232.6
[M+Na]+ 624.27122 228.0
[M-H]- 600.27472 231.8
[M+NH4]+ 619.31582 232.9
[M+K]+ 640.24516 232.2
[M+H-H2O]+ 584.27926 212.3
[M+HCOO]- 646.28020 234.1
[M+CH3COO]- 660.29585 278.0
[M+Na-2H]- 622.25667 264.0
[M]+ 601.28145 258.5
[M]- 601.28255 258.5
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

No patent data available for this compound.