CID 480172

(2s)-2-((2s)-2-{2-[(3s,6s,9s,18r)-1,4,7,10,17,20-hexaaza-2,5,8,11,16,19-hexaoxo-18-(sulfanylmethyl)-3,6,9-tris(4-aminobutyl)cyclohexacosyl]acetylamino}-6-aminohexanoylamino)-4-methylpentanoic acid

Structural Information

Molecular Formula
C47H88N12O10S
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CN1CCCCCCNC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCCN)CCCCN)CS
InChI
InChI=1S/C47H88N12O10S/c1-32(2)29-37(47(68)69)58-44(65)34(18-8-12-24-49)54-41(62)30-59-28-16-4-3-15-27-52-42(63)38(31-70)55-40(61)22-6-5-21-39(60)53-33(17-7-11-23-48)43(64)56-35(19-9-13-25-50)45(66)57-36(46(59)67)20-10-14-26-51/h32-38,70H,3-31,48-51H2,1-2H3,(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H,56,64)(H,57,66)(H,58,65)(H,68,69)/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
NIQOCCYQMQYFIR-JPRYDEJLSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[2-[(3S,6S,9S,18R)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-(sulfanylmethyl)-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

1012.6467 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.6540 312.4
[M+Na]+ 1035.6359 310.4
[M-H]- 1011.6394 301.1
[M+NH4]+ 1030.6805 307.8
[M+K]+ 1051.6099 294.2
[M+H-H2O]+ 995.64396 278.2
[M+HCOO]- 1057.6449 307.5
[M+CH3COO]- 1071.6606 309.3
[M+Na-2H]- 1033.6214 328.7
[M]+ 1012.6462 323.4
[M]- 1012.6472 323.4
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.