CID 16074150

Nl9-e10a

Structural Information

Molecular Formula
C62H86N16O12S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CS)NC(=O)[C@H](C)N
InChI
InChI=1S/C62H86N16O12S/c1-6-33(2)52(62(90)73-44(22-14-15-25-63)58(86)72-45(23-24-50(65)79)57(85)71-36(5)56(84)74-46(53(66)81)26-37-16-8-7-9-17-37)78-51(80)31-69-55(83)35(4)70-59(87)47(27-38-29-67-42-20-12-10-18-40(38)42)75-60(88)48(28-39-30-68-43-21-13-11-19-41(39)43)76-61(89)49(32-91)77-54(82)34(3)64/h7-13,16-21,29-30,33-36,44-49,52,67-68,91H,6,14-15,22-28,31-32,63-64H2,1-5H3,(H2,65,79)(H2,66,81)(H,69,83)(H,70,87)(H,71,85)(H,72,86)(H,73,90)(H,74,84)(H,75,88)(H,76,89)(H,77,82)(H,78,80)/t33?,34-,35-,36-,44-,45-,46-,47-,48-,49-,52-/m0/s1
InChIKey
GKZMFALBWKOKHU-LGGQSRMDSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1278.6332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.6405 365.8
[M+Na]+ 1301.6224 360.2
[M-H]- 1277.6259 374.5
[M+NH4]+ 1296.6670 367.5
[M+K]+ 1317.5964 363.1
[M+H-H2O]+ 1261.6305 337.7
[M+HCOO]- 1323.6314 364.6
[M+CH3COO]- 1337.6471 364.1
[M+Na-2H]- 1299.6079 404.3
[M]+ 1278.6327 408.3
[M]- 1278.6337 408.3
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.