CID 476648

Gdallern

Structural Information

Molecular Formula
C36H62N12O14
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN
InChI
InChI=1S/C36H62N12O14/c1-16(2)11-21(46-29(55)18(5)42-32(58)23(14-28(53)54)43-26(50)15-37)34(60)47-22(12-17(3)4)33(59)45-20(8-9-27(51)52)31(57)44-19(7-6-10-41-36(39)40)30(56)48-24(35(61)62)13-25(38)49/h16-24H,6-15,37H2,1-5H3,(H2,38,49)(H,42,58)(H,43,50)(H,44,57)(H,45,59)(H,46,55)(H,47,60)(H,48,56)(H,51,52)(H,53,54)(H,61,62)(H4,39,40,41)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
SIHLIPWPFPNJGU-LQDRYOBXSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.45087 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.45815 286.7
[M+Na]+ 909.44009 275.0
[M-H]- 885.44359 292.3
[M+NH4]+ 904.48469 285.9
[M+K]+ 925.41403 277.6
[M+H-H2O]+ 869.44813 263.4
[M+HCOO]- 931.44907 285.5
[M+CH3COO]- 945.46472 287.4
[M+Na-2H]- 907.42554 331.8
[M]+ 886.45032 313.2
[M]- 886.45142 313.2
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

No patent data available for this compound.