CID 52918383

Cb-182804

Structural Information

Molecular Formula
C54H86ClN17O13
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)NC3=CC=CC=C3Cl)O
InChI
InChI=1S/C54H86ClN17O13/c1-28(2)26-40-50(81)64-34(14-20-56)44(75)63-37(17-23-59)48(79)71-42(29(3)73)52(83)61-25-19-39(47(78)62-35(15-21-57)46(77)68-41(51(82)67-40)27-31-10-6-5-7-11-31)65-45(76)36(16-22-58)66-53(84)43(30(4)74)72-49(80)38(18-24-60)70-54(85)69-33-13-9-8-12-32(33)55/h5-13,28-30,34-43,73-74H,14-27,56-60H2,1-4H3,(H,61,83)(H,62,78)(H,63,75)(H,64,81)(H,65,76)(H,66,84)(H,67,82)(H,68,77)(H,71,79)(H,72,80)(H2,69,70,85)/t29-,30-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
InChIKey
OINMSSZOBLWDTB-SHGLBBHXSA-N
Compound name
(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1215.6279 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.6352 302.8
[M+Na]+ 1238.6171 297.2
[M-H]- 1214.6206 295.6
[M+NH4]+ 1233.6617 298.1
[M+K]+ 1254.5911 286.7
[M+H-H2O]+ 1198.6252 267.8
[M+HCOO]- 1260.6261 297.4
[M+CH3COO]- 1274.6418 299.0
[M+Na-2H]- 1236.6026 330.3
[M]+ 1215.6274 310.5
[M]- 1215.6284 310.5
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.