CID 155802218

[seco-1/2]mc-fr

Structural Information

Molecular Formula
C52H74N10O13
SMILES
C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N)[C@H](CC2=CC=CC=C2)OC
InChI
InChI=1S/C52H74N10O13/c1-29(26-30(2)41(75-8)28-36-18-13-10-14-19-36)21-22-38(31(3)44(64)60-40(50(71)72)23-24-42(63)62(7)34(6)46(66)57-33(5)49(69)70)58-48(68)39(20-15-25-56-52(54)55)59-45(65)32(4)43(51(73)74)61-47(67)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28,53H2,1-5,7-8H3,(H,57,66)(H,58,68)(H,59,65)(H,60,64)(H,61,67)(H,69,70)(H,71,72)(H,73,74)(H4,54,55,56)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,43+/m0/s1
InChIKey
NGLPKMLVTYMODN-UUUMXHOZSA-N
Compound name
(2R,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5437 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5510 325.3
[M+Na]+ 1069.5329 317.7
[M-H]- 1045.5364 335.4
[M+NH4]+ 1064.5775 326.9
[M+K]+ 1085.5069 314.0
[M+H-H2O]+ 1029.5410 298.5
[M+HCOO]- 1091.5419 325.8
[M+CH3COO]- 1105.5576 326.8
[M+Na-2H]- 1067.5184 370.4
[M]+ 1046.5432 366.5
[M]- 1046.5442 366.5
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.