CID 86576191

Kwfwkfvkfak

Structural Information

Molecular Formula
C83H107N17O12
SMILES
CCCC(C(=O)NC(CCCCN)C(=O)NC(=CC1=CC=CC=C1)C(=O)NC(C)C(=O)C(CCCCN)C(=O)N)NC(=O)C(=CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(=CC5=CC=CC=C5)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CCCCN)NC(=O)C
InChI
InChI=1S/C83H107N17O12/c1-4-26-64(75(104)94-66(39-20-24-43-86)77(106)96-68(45-54-27-8-5-9-28-54)79(108)91-52(2)73(102)61(74(88)103)35-18-22-41-84)93-80(109)69(46-55-29-10-6-11-30-55)97-78(107)67(40-21-25-44-87)95-82(111)71(48-57-50-89-62-36-16-14-33-59(57)62)100-81(110)70(47-56-31-12-7-13-32-56)98-83(112)72(49-58-51-90-63-37-17-15-34-60(58)63)99-76(105)65(92-53(3)101)38-19-23-42-85/h5-17,27-34,36-37,45-47,50-52,61,64-67,71-72,89-90H,4,18-26,35,38-44,48-49,84-87H2,1-3H3,(H2,88,103)(H,91,108)(H,92,101)(H,93,109)(H,94,104)(H,95,111)(H,96,106)(H,97,107)(H,98,112)(H,99,105)(H,100,110)
InChIKey
CGHWFTRHQDPIGV-UHFFFAOYSA-N
Compound name
2-[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]pentanoylamino]-6-aminohexanoyl]amino]-3-phenylprop-2-enoyl]amino]propanoyl]-6-aminohexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1533.8285 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1534.8358 367.2
[M+Na]+ 1556.8177 361.4
[M-H]- 1532.8212 376.0
[M+NH4]+ 1551.8623 368.1
[M+K]+ 1572.7917 364.1
[M+H-H2O]+ 1516.8258 336.4
[M+HCOO]- 1578.8267 365.1
[M+CH3COO]- 1592.8424 364.4
[M+Na-2H]- 1554.8032 407.8
[M]+ 1533.8280 401.9
[M]- 1533.8290 401.9
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.