CID 10328904

Mytilus scp

Structural Information

Molecular Formula
C56H85N15O12
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)N
InChI
InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23-70(43)54(82)32(5)57/h7-9,13-14,18-21,30-33,37-44,72H,10-12,15-17,22-29,57H2,1-6H3,(H2,58,73)(H2,59,74)(H,63,77)(H,64,80)(H,65,76)(H,66,78)(H,67,79)(H,68,81)(H,69,75)(H4,60,61,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
KGNBMVHUZCHPPM-RSOQHMFVSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

1159.6503 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1160.6576 343.1
[M+Na]+ 1182.6395 334.1
[M-H]- 1158.6430 350.3
[M+NH4]+ 1177.6841 343.2
[M+K]+ 1198.6135 338.9
[M+H-H2O]+ 1142.6476 314.0
[M+HCOO]- 1204.6485 341.1
[M+CH3COO]- 1218.6642 341.3
[M+Na-2H]- 1180.6250 383.0
[M]+ 1159.6498 376.9
[M]- 1159.6508 376.9
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.