CID 493010

(2s)-6-amino-n-[(1s)-5-amino-1-[[[(1s)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]methyl]pentyl]-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C58H112N16O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N)NC[C@H](CCCCN)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)C(C)C
InChI
InChI=1S/C58H112N16O10S/c1-39(2)35-46(56(82)72-47(38-85)52(64)78)66-36-41(21-9-14-28-59)67-53(79)42(22-10-15-29-60)69-50(77)37-74-34-20-6-5-19-33-65-57(83)51(40(3)4)73-49(76)27-8-7-26-48(75)68-43(23-11-16-30-61)54(80)70-44(24-12-17-31-62)55(81)71-45(58(74)84)25-13-18-32-63/h39-47,51,66,85H,5-38,59-63H2,1-4H3,(H2,64,78)(H,65,83)(H,67,79)(H,68,75)(H,69,77)(H,70,80)(H,71,81)(H,72,82)(H,73,76)/t41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
InChIKey
UKVWJVSSPPTNSG-ZONQPVRTSA-N
Compound name
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]hexan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1224.8468 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.8541 339.5
[M+Na]+ 1247.8360 334.2
[M-H]- 1223.8395 331.4
[M+NH4]+ 1242.8806 334.8
[M+K]+ 1263.8100 322.3
[M+H-H2O]+ 1207.8441 304.0
[M+HCOO]- 1269.8450 333.4
[M+CH3COO]- 1283.8607 334.2
[M+Na-2H]- 1245.8215 366.6
[M]+ 1224.8463 352.9
[M]- 1224.8473 352.9
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.