CID 505862

Agkkddddppe

Structural Information

Molecular Formula
C48H75N13O22
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C48H75N13O22/c1-23(51)39(73)52-22-33(62)53-24(8-2-4-14-49)40(74)54-25(9-3-5-15-50)41(75)56-27(18-35(65)66)42(76)57-28(19-36(67)68)43(77)58-29(20-37(69)70)44(78)59-30(21-38(71)72)46(80)61-17-7-11-32(61)47(81)60-16-6-10-31(60)45(79)55-26(48(82)83)12-13-34(63)64/h23-32H,2-22,49-51H2,1H3,(H,52,73)(H,53,62)(H,54,74)(H,55,79)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,82,83)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
OVIFHFRAOKPVPC-CJMGQXRASA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

74
Patents

1185.515 Da
Monoisotopic Mass

-14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.5223 326.5
[M+Na]+ 1208.5042 309.1
[M-H]- 1184.5077 332.5
[M+NH4]+ 1203.5488 322.3
[M+K]+ 1224.4782 316.8
[M+H-H2O]+ 1168.5123 298.1
[M+HCOO]- 1230.5132 320.7
[M+CH3COO]- 1244.5289 321.4
[M+Na-2H]- 1206.4897 360.9
[M]+ 1185.5145 330.8
[M]- 1185.5155 330.8
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.