CID 493007

(2s)-6-amino-n-[(1s)-2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-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
C59H98N14O10S
SMILES
CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C59H98N14O10S/c1-39(2)52-58(82)65-33-17-3-4-18-34-73(37-51(76)67-44(22-10-14-30-61)55(79)70-47(57(81)71-48(38-84)53(64)77)36-40-27-28-41-19-5-6-20-42(41)35-40)59(83)46(24-12-16-32-63)69-56(80)45(23-11-15-31-62)68-54(78)43(21-9-13-29-60)66-49(74)25-7-8-26-50(75)72-52/h5-6,19-20,27-28,35,39,43-48,52,84H,3-4,7-18,21-26,29-34,36-38,60-63H2,1-2H3,(H2,64,77)(H,65,82)(H,66,74)(H,67,76)(H,68,78)(H,69,80)(H,70,79)(H,71,81)(H,72,75)/t43-,44-,45-,46-,47-,48-,52-/m0/s1
InChIKey
VDEOLFBCRDTBIB-JWZFXBGNSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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

1194.7311 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.7384 332.5
[M+Na]+ 1217.7203 331.3
[M-H]- 1193.7238 324.6
[M+NH4]+ 1212.7649 329.3
[M+K]+ 1233.6943 316.2
[M+H-H2O]+ 1177.7284 296.5
[M+HCOO]- 1239.7293 328.2
[M+CH3COO]- 1253.7450 329.4
[M+Na-2H]- 1215.7058 355.4
[M]+ 1194.7306 352.9
[M]- 1194.7316 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.