CID 146684781

[seco-4/5][d-asp3]mc-lr

Structural Information

Molecular Formula
C48H74N10O13
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)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)C(=O)O)N)[C@H](CC1=CC=CC=C1)OC
InChI
InChI=1S/C48H74N10O13/c1-26(2)22-36(44(64)57-37(47(69)70)25-39(59)54-34(45(65)66)16-13-21-52-48(50)51)56-42(62)30(6)53-43(63)31(7)58(8)40(60)20-19-35(46(67)68)55-41(61)29(5)33(49)18-17-27(3)23-28(4)38(71-9)24-32-14-11-10-12-15-32/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25,49H2,1-6,8-9H3,(H,53,63)(H,54,59)(H,55,61)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
LHOZHBTYSUFUSJ-MREVJOSWSA-N
Compound name
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(2R)-1-[[(2S)-1-[[(1R)-1-carboxy-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

998.5437 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.55098 315.9
[M+Na]+ 1021.5329 307.1
[M-H]- 997.53642 325.0
[M+NH4]+ 1016.5775 316.9
[M+K]+ 1037.5069 304.1
[M+H-H2O]+ 981.54096 290.5
[M+HCOO]- 1043.5419 316.0
[M+CH3COO]- 1057.5576 317.3
[M+Na-2H]- 1019.5184 360.8
[M]+ 998.54315 353.9
[M]- 998.54425 353.9
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.