CID 480169

(2s)-2-((2s)-2-{2-[(3s,6s,9s)-1,4,7,10,17,20-hexaaza-2,5,8,11,16,19-hexaoxo-3,6,9-tris(4-aminobutyl)cyclohexacosyl]acetylamino}-6-aminohexanoylamino)-4-methylpentanoic acid

Structural Information

Molecular Formula
C46H86N12O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CN1CCCCCCNC(=O)CNC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCCN)CCCCN
InChI
InChI=1S/C46H86N12O10/c1-32(2)29-37(46(67)68)57-43(64)34(18-8-12-24-48)54-41(62)31-58-28-16-4-3-15-27-51-40(61)30-52-38(59)21-5-6-22-39(60)53-33(17-7-11-23-47)42(63)55-35(19-9-13-25-49)44(65)56-36(45(58)66)20-10-14-26-50/h32-37H,3-31,47-50H2,1-2H3,(H,51,61)(H,52,59)(H,53,60)(H,54,62)(H,55,63)(H,56,65)(H,57,64)(H,67,68)/t33-,34-,35-,36-,37-/m0/s1
InChIKey
UBBCPBZBNXVDKY-LTLCPEALSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[2-[(3S,6S,9S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.659 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.66628 304.4
[M+Na]+ 989.64822 300.0
[M-H]- 965.65172 291.7
[M+NH4]+ 984.69282 298.5
[M+K]+ 1005.6222 285.4
[M+H-H2O]+ 949.65626 268.5
[M+HCOO]- 1011.6572 298.4
[M+CH3COO]- 1025.6729 300.5
[M+Na-2H]- 987.63367 319.6
[M]+ 966.65845 309.8
[M]- 966.65955 309.8
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.