CID 45483651

Zyklophin

Structural Information

Molecular Formula
C65H96N20O13
SMILES
CCC(C)[C@H]1C(=O)N[C@@H](CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NCC4=CC=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N
InChI
InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38?,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
InChIKey
UWLIKQFWZOPOAX-HRFULILYSA-N
Compound name
(3S,6S,9S,12S)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-butan-2-yl-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

1364.7466 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.7539 333.0
[M+Na]+ 1387.7358 324.7
[M-H]- 1363.7393 332.0
[M+NH4]+ 1382.7804 329.3
[M+K]+ 1403.7098 322.5
[M+H-H2O]+ 1347.7439 297.9
[M+HCOO]- 1409.7448 327.3
[M+CH3COO]- 1423.7605 327.7
[M+Na-2H]- 1385.7213 370.0
[M]+ 1364.7461 345.3
[M]- 1364.7471 345.3
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.